2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C69H115N13O18S2 — CID 170257024

About 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170257024) has the molecular formula C69H115N13O18S2 and a molecular weight of 1478.89 g/mol. Its IUPAC name is 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170257024
• Molecular Formula: C69H115N13O18S2
• Molecular Weight: 1478.89 g/mol
• Exact Mass: 1477.79
• IUPAC Name: 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)C(C)(C)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)[C@H](CC2CCCCC2)NC1=O
• InChI: InChI=1S/C69H115N13O18S2/c1-49(2)39-54-66(95)75-55(41-50-13-6-5-7-14-50)67(96)76-56(48-102-47-52-16-10-15-51(40-52)46-101-38-20-59(85)78-69(3,4)68(97)77-54)65(94)73-23-12-33-99-35-37-100-36-34-98-32-11-22-71-57(83)18-19-58(84)74-53(64(70)93)17-8-9-21-72-60(86)42-79-24-26-80(43-61(87)88)28-30-82(45-63(91)92)31-29-81(27-25-79)44-62(89)90/h10,15-16,40,49-50,53-56H,5-9,11-14,17-39,41-48H2,1-4H3,(H2,70,93)(H,71,83)(H,72,86)(H,73,94)(H,74,84)(H,75,95)(H,76,96)(H,77,97)(H,78,85)(H,87,88)(H,89,90)(H,91,92)/t53-,54-,55-,56-/m0/s1
• InChIKey: DKHNRWIJDOXGGX-YKLCXBGOSA-N
• XLogP: 0.50
• TPSA: 428.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.89
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170257024) is 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)C[C@@H]1NC(=O)C(C)(C)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(N)=O)NC(=O)[C@H](CC2CCCCC2)NC1=O.

What is the InChIKey of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DKHNRWIJDOXGGX-YKLCXBGOSA-N. The full InChI is InChI=1S/C69H115N13O18S2/c1-49(2)39-54-66(95)75-55(41-50-13-6-5-7-14-50)67(96)76-56(48-102-47-52-16-10-15-51(40-52)46-101-38-20-59(85)78-69(3,4)68(97)77-54)65(94)73-23-12-33-99-35-37-100-36-34-98-32-11-22-71-57(83)18-19-58(84)74-53(64(70)93)17-8-9-21-72-60(86)42-79-24-26-80(43-61(87)88)28-30-82(45-63(91)92)31-29-81(27-25-79)44-62(89)90/h10,15-16,40,49-50,53-56H,5-9,11-14,17-39,41-48H2,1-4H3,(H2,70,93)(H,71,83)(H,72,86)(H,73,94)(H,74,84)(H,75,95)(H,76,96)(H,77,97)(H,78,85)(H,87,88)(H,89,90)(H,91,92)/t53-,54-,55-,56-/m0/s1.

What are the key properties of 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1478.89 g/mol, XLogP of 0.50, 37 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-[3-[[(5R,8S,11S)-8-(cyclohexylmethyl)-14,14-dimethyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-5-carbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170257024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).