3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate

C51H86N8O12 — CID 164828709

About 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate

3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate (PubChem CID 164828709) has the molecular formula C51H86N8O12 and a molecular weight of 1003.29 g/mol. Its IUPAC name is 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate.

Molecular Properties

• Compound Name: 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate
• PubChem CID: 164828709
• Molecular Formula: C51H86N8O12
• Molecular Weight: 1003.29 g/mol
• Exact Mass: 1002.64
• IUPAC Name: 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate
• 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)NCCCOC(=O)[C@H](C)NC(=O)CCC(N)OC=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C51H86N8O12/c1-14-33(6)45(58(11)50(66)43(31(2)3)56-49(65)44(32(4)5)57(9)10)39(68-12)29-42(62)59-26-18-22-38(59)46(69-13)34(7)47(63)55-37(28-36-20-16-15-17-21-36)48(64)53-25-19-27-70-51(67)35(8)54-41(61)24-23-40(52)71-30-60/h15-17,20-21,30-35,37-40,43-46H,14,18-19,22-29,52H2,1-13H3,(H,53,64)(H,54,61)(H,55,63)(H,56,65)/t33-,34+,35-,37-,38-,39+,40?,43-,44-,45-,46+/m0/s1
• InChIKey: AAUBNVVBKSGXEE-BKSBBKHWSA-N
• XLogP: 2.15
• TPSA: 257.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.29
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate?

The IUPAC name of 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate (CID 164828709) is 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate.

What is the SMILES notation for 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate?

The canonical SMILES for 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate 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)NCCCOC(=O)[C@H](C)NC(=O)CCC(N)OC=O)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 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate?

The InChIKey is AAUBNVVBKSGXEE-BKSBBKHWSA-N. The full InChI is InChI=1S/C51H86N8O12/c1-14-33(6)45(58(11)50(66)43(31(2)3)56-49(65)44(32(4)5)57(9)10)39(68-12)29-42(62)59-26-18-22-38(59)46(69-13)34(7)47(63)55-37(28-36-20-16-15-17-21-36)48(64)53-25-19-27-70-51(67)35(8)54-41(61)24-23-40(52)71-30-60/h15-17,20-21,30-35,37-40,43-46H,14,18-19,22-29,52H2,1-13H3,(H,53,64)(H,54,61)(H,55,63)(H,56,65)/t33-,34+,35-,37-,38-,39+,40?,43-,44-,45-,46+/m0/s1.

What are the key properties of 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate?

3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate has a molecular weight of 1003.29 g/mol, XLogP of 2.15, 32 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-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]-3-phenylpropanoyl]amino]propyl (2S)-2-[(4-amino-4-formyloxybutanoyl)amino]propanoate is sourced from PubChem (CID 164828709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).