(4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid

C82H124N12O31S — CID 159611929

About (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid

(4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid (PubChem CID 159611929) has the molecular formula C82H124N12O31S and a molecular weight of 1806.01 g/mol. Its IUPAC name is (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid
• PubChem CID: 159611929
• Molecular Formula: C82H124N12O31S
• Molecular Weight: 1806.01 g/mol
• Exact Mass: 1804.82
• IUPAC Name: (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C82H124N12O31S/c1-82(2,3)65(105)39-94-58-21-12-11-20-57(58)93(49-17-8-7-9-18-49)38-54(79(94)121)92-81(124)87-48-16-14-15-45(33-48)74(116)84-32-13-6-4-5-10-19-50(98)34-46(22-30-68(108)109)75(117)89-53(26-29-67(107)86-37-62(102)71(113)73(115)64(104)41-96)60(100)35-47(23-31-69(110)111)76(118)88-52(25-28-66(106)85-36-61(101)70(112)72(114)63(103)40-95)59(99)27-24-51(83)77(119)90-55(42-125-44-97)78(120)91-56(43-126)80(122)123/h11-12,14-16,20-21,33,44,46-47,49,51-56,61-64,70-73,95-96,101-104,112-115,126H,4-10,13,17-19,22-32,34-43,83H2,1-3H3,(H,84,116)(H,85,106)(H,86,107)(H,88,118)(H,89,117)(H,90,119)(H,91,120)(H,108,109)(H,110,111)(H,122,123)(H2,87,92,124)/t46-,47-,51-,52+,53+,54+,55-,56-,61-,62-,63+,64+,70+,71+,72+,73+/m0/s1
• InChIKey: LYSFOWRYIICUSO-LDHFMDDKSA-N
• XLogP: -3.60
• TPSA: 703.18 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 60
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.01
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid?

The IUPAC name of (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid (CID 159611929) is (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid.

What is the SMILES notation for (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid?

The canonical SMILES for (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.

What is the InChIKey of (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid?

The InChIKey is LYSFOWRYIICUSO-LDHFMDDKSA-N. The full InChI is InChI=1S/C82H124N12O31S/c1-82(2,3)65(105)39-94-58-21-12-11-20-57(58)93(49-17-8-7-9-18-49)38-54(79(94)121)92-81(124)87-48-16-14-15-45(33-48)74(116)84-32-13-6-4-5-10-19-50(98)34-46(22-30-68(108)109)75(117)89-53(26-29-67(107)86-37-62(102)71(113)73(115)64(104)41-96)60(100)35-47(23-31-69(110)111)76(118)88-52(25-28-66(106)85-36-61(101)70(112)72(114)63(103)40-95)59(99)27-24-51(83)77(119)90-55(42-125-44-97)78(120)91-56(43-126)80(122)123/h11-12,14-16,20-21,33,44,46-47,49,51-56,61-64,70-73,95-96,101-104,112-115,126H,4-10,13,17-19,22-32,34-43,83H2,1-3H3,(H,84,116)(H,85,106)(H,86,107)(H,88,118)(H,89,117)(H,90,119)(H,91,120)(H,108,109)(H,110,111)(H,122,123)(H2,87,92,124)/t46-,47-,51-,52+,53+,54+,55-,56-,61-,62-,63+,64+,70+,71+,72+,73+/m0/s1.

What are the key properties of (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid?

(4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid has a molecular weight of 1806.01 g/mol, XLogP of -3.60, 60 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(4R,7S)-7-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid is sourced from PubChem (CID 159611929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).