2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid

C119H177F2N17O32S — CID 161253598

About 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid

2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (PubChem CID 161253598) has the molecular formula C119H177F2N17O32S and a molecular weight of 2427.87 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• PubChem CID: 161253598
• Molecular Formula: C119H177F2N17O32S
• Molecular Weight: 2427.87 g/mol
• Exact Mass: 2426.24
• IUPAC Name: 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC4CCCCCC(NCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)=C4NN)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5/C(NCCOCCOCCOCCNC)=C(/NN)c5ccccc54)C(C)C)cc3)cc2)O1
• InChI: InChI=1S/C119H177F2N17O32S/c1-7-18-107-169-101-74-90-91-73-93(120)92-72-86(139)37-40-116(92,4)118(91,121)99(141)75-117(90,5)119(101,170-107)100(142)78-166-87-33-31-85(32-34-87)133-115(151)168-77-81-27-29-84(30-28-81)132-112(148)82(20-17-42-131-114(122)150)71-97(140)108(80(2)3)135-113(149)95(24-15-16-41-127-105(146)79-167-98-26-10-8-9-23-94(111(98)137-124)126-44-51-158-57-63-164-68-66-161-60-54-155-48-38-103(144)129-47-70-171(152,153)154)134-104(145)39-49-156-55-61-162-67-69-165-64-58-159-52-45-128-102(143)35-36-106(147)138-76-83-19-11-12-21-88(83)109(110(136-123)89-22-13-14-25-96(89)138)130-46-53-160-59-65-163-62-56-157-50-43-125-6/h11-14,19,21-22,25,27-34,37,40,72,80,82,90-91,93,95,98-99,101,107-108,125-126,130,136-137,141H,7-10,15-18,20,23-24,26,35-36,38-39,41-71,73-79,123-124H2,1-6H3,(H,127,146)(H,128,143)(H,129,144)(H,132,148)(H,133,151)(H,134,145)(H,135,149)(H3,122,131,150)(H,152,153,154)/b110-109-,111-94?/t82-,90+,91+,93+,95-,98?,99+,101-,107?,108+,116+,117+,118+,119-/m1/s1
• InChIKey: VBPHYTRIYKFQRZ-ZPHTYEIOSA-N
• XLogP: 6.59
• TPSA: 664.81 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 38
• Rotatable Bonds: 82
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2427.87
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (CID 161253598) is 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC4CCCCCC(NCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)=C4NN)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5/C(NCCOCCOCCOCCNC)=C(/NN)c5ccccc54)C(C)C)cc3)cc2)O1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The InChIKey is VBPHYTRIYKFQRZ-ZPHTYEIOSA-N. The full InChI is InChI=1S/C119H177F2N17O32S/c1-7-18-107-169-101-74-90-91-73-93(120)92-72-86(139)37-40-116(92,4)118(91,121)99(141)75-117(90,5)119(101,170-107)100(142)78-166-87-33-31-85(32-34-87)133-115(151)168-77-81-27-29-84(30-28-81)132-112(148)82(20-17-42-131-114(122)150)71-97(140)108(80(2)3)135-113(149)95(24-15-16-41-127-105(146)79-167-98-26-10-8-9-23-94(111(98)137-124)126-44-51-158-57-63-164-68-66-161-60-54-155-48-38-103(144)129-47-70-171(152,153)154)134-104(145)39-49-156-55-61-162-67-69-165-64-58-159-52-45-128-102(143)35-36-106(147)138-76-83-19-11-12-21-88(83)109(110(136-123)89-22-13-14-25-96(89)138)130-46-53-160-59-65-163-62-56-157-50-43-125-6/h11-14,19,21-22,25,27-34,37,40,72,80,82,90-91,93,95,98-99,101,107-108,125-126,130,136-137,141H,7-10,15-18,20,23-24,26,35-36,38-39,41-71,73-79,123-124H2,1-6H3,(H,127,146)(H,128,143)(H,129,144)(H,132,148)(H,133,151)(H,134,145)(H,135,149)(H3,122,131,150)(H,152,153,154)/b110-109-,111-94?/t82-,90+,91+,93+,95-,98?,99+,101-,107?,108+,116+,117+,118+,119-/m1/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid has a molecular weight of 2427.87 g/mol, XLogP of 6.59, 82 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]phenyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylcycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid is sourced from PubChem (CID 161253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).