(2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide

C75H116N16O14S2 — CID 122463170

About (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide

(2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide (PubChem CID 122463170) has the molecular formula C75H116N16O14S2 and a molecular weight of 1529.98 g/mol. Its IUPAC name is (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide
• PubChem CID: 122463170
• Molecular Formula: C75H116N16O14S2
• Molecular Weight: 1529.98 g/mol
• Exact Mass: 1528.83
• IUPAC Name: (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CSC2CCCC[C@H](C2)SC4)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C75H116N16O14S2/c1-15-45(6)67(90(12)75(101)65(43(2)3)87-74(100)66(44(4)5)89(10)11)61(102-13)39-64(94)91-30-18-21-60(91)68(103-14)46(7)69(95)83-52(40-79-88-77)35-49-22-25-51(26-23-49)82-73(99)57(38-62(76)92)86-71(97)48(9)81-70(96)47(8)80-63(93)28-31-104-33-34-105-32-29-78-72(98)50-24-27-55-56(36-50)85-59-42-107-54-20-17-16-19-53(37-54)106-41-58(59)84-55/h22-27,36,43-48,52-54,57,60-61,65-68H,15-21,28-35,37-42H2,1-14H3,(H2,76,92)(H,78,98)(H,80,93)(H,81,96)(H,82,99)(H,83,95)(H,86,97)(H,87,100)/t45-,46+,47-,48-,52-,53+,54?,57-,60-,61+,65-,66-,67-,68+/m0/s1
• InChIKey: YESODAPCTFGBOV-AHFUGPOFSA-N
• XLogP: 5.96
• TPSA: 402.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide (CID 122463170) is (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])Cc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCNC(=O)c2ccc3nc4c(nc3c2)CSC2CCCC[C@H](C2)SC4)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

The InChIKey is YESODAPCTFGBOV-AHFUGPOFSA-N. The full InChI is InChI=1S/C75H116N16O14S2/c1-15-45(6)67(90(12)75(101)65(43(2)3)87-74(100)66(44(4)5)89(10)11)61(102-13)39-64(94)91-30-18-21-60(91)68(103-14)46(7)69(95)83-52(40-79-88-77)35-49-22-25-51(26-23-49)82-73(99)57(38-62(76)92)86-71(97)48(9)81-70(96)47(8)80-63(93)28-31-104-33-34-105-32-29-78-72(98)50-24-27-55-56(36-50)85-59-42-107-54-20-17-16-19-53(37-54)106-41-58(59)84-55/h22-27,36,43-48,52-54,57,60-61,65-68H,15-21,28-35,37-42H2,1-14H3,(H2,76,92)(H,78,98)(H,80,93)(H,81,96)(H,82,99)(H,83,95)(H,86,97)(H,87,100)/t45-,46+,47-,48-,52-,53+,54?,57-,60-,61+,65-,66-,67-,68+/m0/s1.

What are the key properties of (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

(2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide has a molecular weight of 1529.98 g/mol, XLogP of 5.96, 41 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(2S)-3-azido-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(16R)-2,15-dithia-5,12-diazatetracyclo[14.4.1.04,13.06,11]henicosa-4,6(11),7,9,12-pentaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide is sourced from PubChem (CID 122463170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).