(2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

C70H107N9O13 — CID 58311896

About (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

(2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (PubChem CID 58311896) has the molecular formula C70H107N9O13 and a molecular weight of 1282.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
• PubChem CID: 58311896
• Molecular Formula: C70H107N9O13
• Molecular Weight: 1282.68 g/mol
• Exact Mass: 1281.80
• IUPAC Name: (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C70H107N9O13/c1-14-46(8)65(77(12)69(90)53(44(4)5)40-59(83)64(45(6)7)76(10)11)60(92-13)41-63(86)78-36-22-27-57(78)54(42-80)47(9)66(87)75-56(37-48-23-17-15-18-24-48)58(82)38-49-28-30-50(31-29-49)73-68(89)55(26-21-34-72-70(71)91)74-67(88)52(43(2)3)39-51(81)25-19-16-20-35-79-61(84)32-33-62(79)85/h15,17-18,23-24,28-33,43-47,52-57,60,64-65,80H,14,16,19-22,25-27,34-42H2,1-13H3,(H,73,89)(H,74,88)(H,75,87)(H3,71,72,91)/t46-,47+,52-,53-,54+,55-,56?,57-,60+,64-,65-/m0/s1
• InChIKey: TWCUHASUNKDECW-ROQCFSMNSA-N
• XLogP: 6.45
• TPSA: 304.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1282.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The IUPAC name of (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (CID 58311896) is (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The canonical SMILES for (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The InChIKey is TWCUHASUNKDECW-ROQCFSMNSA-N. The full InChI is InChI=1S/C70H107N9O13/c1-14-46(8)65(77(12)69(90)53(44(4)5)40-59(83)64(45(6)7)76(10)11)60(92-13)41-63(86)78-36-22-27-57(78)54(42-80)47(9)66(87)75-56(37-48-23-17-15-18-24-48)58(82)38-49-28-30-50(31-29-49)73-68(89)55(26-21-34-72-70(71)91)74-67(88)52(43(2)3)39-51(81)25-19-16-20-35-79-61(84)32-33-62(79)85/h15,17-18,23-24,28-33,43-47,52-57,60,64-65,80H,14,16,19-22,25-27,34-42H2,1-13H3,(H,73,89)(H,74,88)(H,75,87)(H3,71,72,91)/t46-,47+,52-,53-,54+,55-,56?,57-,60+,64-,65-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

(2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide has a molecular weight of 1282.68 g/mol, XLogP of 6.45, 41 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(carbamoylamino)-1-[4-[3-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-hydroxy-2-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]anilino]-1-oxopentan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 58311896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).