(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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide

C84H124N16O14 — CID 138496718

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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide (PubChem CID 138496718) has the molecular formula C84H124N16O14 and a molecular weight of 1582.01 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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide
• PubChem CID: 138496718
• Molecular Formula: C84H124N16O14
• Molecular Weight: 1582.01 g/mol
• Exact Mass: 1580.95
• 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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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)CC2(C)/C3=C(C)/C=C\C=C/C(=C3)C2(CC(C)C)C4)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C84H124N16O14/c1-19-51(8)74(99(16)82(110)72(49(4)5)96-81(109)73(50(6)7)98(14)15)68(111-17)43-71(103)100-34-22-25-67(100)75(112-18)53(10)76(104)92-60(47-88-97-86)39-56-26-29-59(30-27-56)91-80(108)64(42-69(85)101)95-78(106)55(12)90-77(105)54(11)89-70(102)32-35-113-37-38-114-36-33-87-79(107)57-28-31-62-63(40-57)94-65-45-83(13)61-41-58(24-21-20-23-52(61)9)84(83,44-48(2)3)46-66(65)93-62/h20-21,23-24,26-31,40-41,48-51,53-55,60,64,67-68,72-75H,19,22,25,32-39,42-47H2,1-18H3,(H2,85,101)(H,87,107)(H,89,102)(H,90,105)(H,91,108)(H,92,104)(H,95,106)(H,96,109)/b21-20-,23-20-,24-21-,52-23-,58-24+,61-52+/t51-,53+,54-,55-,60-,64-,67-,68+,72-,73-,74-,75+,83?,84?/m0/s1
• InChIKey: WSGGGFVXPDEZDK-RWVQLWDNSA-N
• XLogP: 7.30
• TPSA: 402.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.01
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide (CID 138496718) 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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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)CC2(C)/C3=C(C)/C=C\C=C/C(=C3)C2(CC(C)C)C4)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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide?

The InChIKey is WSGGGFVXPDEZDK-RWVQLWDNSA-N. The full InChI is InChI=1S/C84H124N16O14/c1-19-51(8)74(99(16)82(110)72(49(4)5)96-81(109)73(50(6)7)98(14)15)68(111-17)43-71(103)100-34-22-25-67(100)75(112-18)53(10)76(104)92-60(47-88-97-86)39-56-26-29-59(30-27-56)91-80(108)64(42-69(85)101)95-78(106)55(12)90-77(105)54(11)89-70(102)32-35-113-37-38-114-36-33-87-79(107)57-28-31-62-63(40-57)94-65-45-83(13)61-41-58(24-21-20-23-52(61)9)84(83,44-48(2)3)46-66(65)93-62/h20-21,23-24,26-31,40-41,48-51,53-55,60,64,67-68,72-75H,19,22,25,32-39,42-47H2,1-18H3,(H2,85,101)(H,87,107)(H,89,102)(H,90,105)(H,91,108)(H,92,104)(H,95,106)(H,96,109)/b21-20-,23-20-,24-21-,52-23-,58-24+,61-52+/t51-,53+,54-,55-,60-,64-,67-,68+,72-,73-,74-,75+,83?,84?/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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide has a molecular weight of 1582.01 g/mol, XLogP of 7.30, 43 rotatable bonds, 8 hydrogen bond donors, and 18 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-[[(1E,17Z,19Z)-2,21-dimethyl-15-(2-methylpropyl)-5,12-diazapentacyclo[14.5.1.02,15.04,13.06,11]docosa-1(21),4,6(11),7,9,12,16(22),17,19-nonaene-8-carbonyl]amino]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]butanediamide is sourced from PubChem (CID 138496718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).