(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide

C52H92N10O10 — CID 177180844

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide (PubChem CID 177180844) has the molecular formula C52H92N10O10 and a molecular weight of 1017.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide
• PubChem CID: 177180844
• Molecular Formula: C52H92N10O10
• Molecular Weight: 1017.37 g/mol
• Exact Mass: 1016.70
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide
• 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](C)[C@@H](OCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C52H92N10O10/c1-16-33(8)44(61(13)51(68)42(31(4)5)59-50(67)43(32(6)7)60(11)12)39(70-14)28-40(63)62-27-21-25-38(62)45(71-15)34(9)47(64)57-35(10)46(36-22-18-17-19-23-36)72-29-56-48(65)37(24-20-26-55-52(54)69)58-49(66)41(53)30(2)3/h17-19,22-23,30-35,37-39,41-46H,16,20-21,24-29,53H2,1-15H3,(H,56,65)(H,57,64)(H,58,66)(H,59,67)(H3,54,55,69)/t33-,34+,35+,37-,38-,39+,41-,42-,43-,44-,45+,46+/m0/s1
• InChIKey: HUIVUXXSSXMCJN-FQTPTKFFSA-N
• XLogP: 2.89
• TPSA: 269.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.37
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide (CID 177180844) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide 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](C)[C@@H](OCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)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 (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide?

The InChIKey is HUIVUXXSSXMCJN-FQTPTKFFSA-N. The full InChI is InChI=1S/C52H92N10O10/c1-16-33(8)44(61(13)51(68)42(31(4)5)59-50(67)43(32(6)7)60(11)12)39(70-14)28-40(63)62-27-21-25-38(62)45(71-15)34(9)47(64)57-35(10)46(36-22-18-17-19-23-36)72-29-56-48(65)37(24-20-26-55-52(54)69)58-49(66)41(53)30(2)3/h17-19,22-23,30-35,37-39,41-46H,16,20-21,24-29,53H2,1-15H3,(H,56,65)(H,57,64)(H,58,66)(H,59,67)(H3,54,55,69)/t33-,34+,35+,37-,38-,39+,41-,42-,43-,44-,45+,46+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide?

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide has a molecular weight of 1017.37 g/mol, XLogP of 2.89, 31 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[[(1S,2R)-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]-1-phenylpropoxy]methyl]pentanamide is sourced from PubChem (CID 177180844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).