N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide

C80H124Cl2N14O18 — CID 135135644

About N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide

N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide (PubChem CID 135135644) has the molecular formula C80H124Cl2N14O18 and a molecular weight of 1640.86 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide
• PubChem CID: 135135644
• Molecular Formula: C80H124Cl2N14O18
• Molecular Weight: 1640.86 g/mol
• Exact Mass: 1638.86
• IUPAC Name: N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide
• 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](Cc1ccccc1)C(=O)NCCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)c2ccc(NC(=O)CCl)c(NC(=O)CCl)c2)C(C)C)cc1)OC)N(C)C(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C80H124Cl2N14O18/c1-15-52(8)71(95(12)79(107)69(50(4)5)93-78(106)70(51(6)7)94(10)11)63(109-13)45-67(100)96-35-20-24-62(96)72(110-14)53(9)73(101)91-61(43-55-21-17-16-18-22-55)75(103)84-33-31-54-25-28-57(29-26-54)87-76(104)59(23-19-32-86-80(83)108)90-77(105)68(49(2)3)92-66(99)48-114-42-41-113-40-39-112-38-37-111-36-34-85-74(102)56-27-30-58(88-64(97)46-81)60(44-56)89-65(98)47-82/h16-18,21-22,25-30,44,49-53,59,61-63,68-72H,15,19-20,23-24,31-43,45-48H2,1-14H3,(H,84,103)(H,85,102)(H,87,104)(H,88,97)(H,89,98)(H,90,105)(H,91,101)(H,92,99)(H,93,106)(H3,83,86,108)/t52-,53+,59+,61+,62-,63+,68-,69+,70-,71-,72+/m0/s1
• InChIKey: COYNJJCRUXSLTB-YTQOOPIWSA-N
• XLogP: 4.58
• TPSA: 416.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 53
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.86
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide (CID 135135644) is N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide 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](Cc1ccccc1)C(=O)NCCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)c2ccc(NC(=O)CCl)c(NC(=O)CCl)c2)C(C)C)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 N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide?

The InChIKey is COYNJJCRUXSLTB-YTQOOPIWSA-N. The full InChI is InChI=1S/C80H124Cl2N14O18/c1-15-52(8)71(95(12)79(107)69(50(4)5)93-78(106)70(51(6)7)94(10)11)63(109-13)45-67(100)96-35-20-24-62(96)72(110-14)53(9)73(101)91-61(43-55-21-17-16-18-22-55)75(103)84-33-31-54-25-28-57(29-26-54)87-76(104)59(23-19-32-86-80(83)108)90-77(105)68(49(2)3)92-66(99)48-114-42-41-113-40-39-112-38-37-111-36-34-85-74(102)56-27-30-58(88-64(97)46-81)60(44-56)89-65(98)47-82/h16-18,21-22,25-30,44,49-53,59,61-63,68-72H,15,19-20,23-24,31-43,45-48H2,1-14H3,(H,84,103)(H,85,102)(H,87,104)(H,88,97)(H,89,98)(H,90,105)(H,91,101)(H,92,99)(H,93,106)(H3,83,86,108)/t52-,53+,59+,61+,62-,63+,68-,69+,70-,71-,72+/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide?

N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide has a molecular weight of 1640.86 g/mol, XLogP of 4.58, 53 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[[(2S)-1-[[(2R)-5-(carbamoylamino)-1-[4-[2-[[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-bis[(2-chloroacetyl)amino]benzamide is sourced from PubChem (CID 135135644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).