[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid

C73H113N9O16 — CID 158672121

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 158672121) has the molecular formula C73H113N9O16 and a molecular weight of 1372.75 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 158672121
• Molecular Formula: C73H113N9O16
• Molecular Weight: 1372.75 g/mol
• Exact Mass: 1371.83
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC[C@H](C)[C@@H]([C@@H](C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN2C(=O)C=CC2=O)cc1)C(C)C
• InChI: InChI=1S/C52H83N7O11.C21H30N2O5/c1-14-35(8)48(36(9)69-13)57(11)50(66)40(32(2)3)30-42(61)47(34(6)7)58(12)52(68)70-31-37-21-23-39(24-22-37)55-49(65)38(19-18-27-54-51(53)67)29-41(60)46(33(4)5)56(10)43(62)20-16-15-17-28-59-44(63)25-26-45(59)64;1-4-18(24)23-12-8-11-17(23)19(28-3)14(2)20(25)22-16(21(26)27)13-15-9-6-5-7-10-15/h21-26,32-36,38,40,46-48H,14-20,27-31H2,1-13H3,(H,55,65)(H3,53,54,67);5-7,9-10,14,16-17,19H,4,8,11-13H2,1-3H3,(H,22,25)(H,26,27)/t35-,36+,38+,40-,46-,47-,48-;14-,16+,17+,19-/m01/s1
• InChIKey: IEBPZEYBJBYTIP-VSACMSIWSA-N
• XLogP: 8.20
• TPSA: 331.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.75
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid (CID 158672121) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid is CCC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC[C@H](C)[C@@H]([C@@H](C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN2C(=O)C=CC2=O)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is IEBPZEYBJBYTIP-VSACMSIWSA-N. The full InChI is InChI=1S/C52H83N7O11.C21H30N2O5/c1-14-35(8)48(36(9)69-13)57(11)50(66)40(32(2)3)30-42(61)47(34(6)7)58(12)52(68)70-31-37-21-23-39(24-22-37)55-49(65)38(19-18-27-54-51(53)67)29-41(60)46(33(4)5)56(10)43(62)20-16-15-17-28-59-44(63)25-26-45(59)64;1-4-18(24)23-12-8-11-17(23)19(28-3)14(2)20(25)22-16(21(26)27)13-15-9-6-5-7-10-15/h21-26,32-36,38,40,46-48H,14-20,27-31H2,1-13H3,(H,55,65)(H3,53,54,67);5-7,9-10,14,16-17,19H,4,8,11-13H2,1-3H3,(H,22,25)(H,26,27)/t35-,36+,38+,40-,46-,47-,48-;14-,16+,17+,19-/m01/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1372.75 g/mol, XLogP of 8.20, 40 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(2R,3S,4S)-2-methoxy-4-methylhexan-3-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158672121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).