benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C63H94N10O13 — CID 177180809

About benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 177180809) has the molecular formula C63H94N10O13 and a molecular weight of 1199.50 g/mol. Its IUPAC name is benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 177180809
• Molecular Formula: C63H94N10O13
• Molecular Weight: 1199.50 g/mol
• Exact Mass: 1198.70
• IUPAC Name: benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCCC1C(OC)[C@@H](C)C(=O)NCC(OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C63H94N10O13/c1-13-42(6)57(72(10)62(81)55(40(2)3)70-61(80)56(41(4)5)71(8)9)49(83-11)33-54(77)73-31-23-30-48(73)58(84-12)43(7)59(78)65-34-50(46-28-21-16-22-29-46)86-39-68-52(75)35-66-60(79)47(32-44-24-17-14-18-25-44)69-53(76)37-64-51(74)36-67-63(82)85-38-45-26-19-15-20-27-45/h14-22,24-29,40-43,47-50,55-58H,13,23,30-39H2,1-12H3,(H,64,74)(H,65,78)(H,66,79)(H,67,82)(H,68,75)(H,69,76)(H,70,80)/t42-,43+,47-,48?,49+,50?,55-,56-,57?,58?/m0/s1
• InChIKey: QMEIGFJOJYWUIW-ZZKHQAOQSA-N
• XLogP: 3.47
• TPSA: 284.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 177180809) is benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC[C@H](C)C([C@@H](CC(=O)N1CCCC1C(OC)[C@@H](C)C(=O)NCC(OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)c1ccccc1)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 benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is QMEIGFJOJYWUIW-ZZKHQAOQSA-N. The full InChI is InChI=1S/C63H94N10O13/c1-13-42(6)57(72(10)62(81)55(40(2)3)70-61(80)56(41(4)5)71(8)9)49(83-11)33-54(77)73-31-23-30-48(73)58(84-12)43(7)59(78)65-34-50(46-28-21-16-22-29-46)86-39-68-52(75)35-66-60(79)47(32-44-24-17-14-18-25-44)69-53(76)37-64-51(74)36-67-63(82)85-38-45-26-19-15-20-27-45/h14-22,24-29,40-43,47-50,55-58H,13,23,30-39H2,1-12H3,(H,64,74)(H,65,78)(H,66,79)(H,67,82)(H,68,75)(H,69,76)(H,70,80)/t42-,43+,47-,48?,49+,50?,55-,56-,57?,58?/m0/s1.

What are the key properties of benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 1199.50 g/mol, XLogP of 3.47, 35 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[2-[[(2S)-1-[[2-[[2-[[(2R)-3-[1-[(3R,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]-1-phenylethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 177180809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).