1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid

C54H89N9O15 — CID 139375303

About 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid

1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid (PubChem CID 139375303) has the molecular formula C54H89N9O15 and a molecular weight of 1104.35 g/mol. Its IUPAC name is 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 139375303
• Molecular Formula: C54H89N9O15
• Molecular Weight: 1104.35 g/mol
• Exact Mass: 1103.65
• IUPAC Name: 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid
• SMILES: CC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)NOCc1ccc(NC(=O)[C@@H](C)NC(=O)CCOCCOCCC(=O)N2CCC(C(=O)O)CC2)cc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C
• InChI: InChI=1S/C54H89N9O15/c1-12-35(4)49(61(9)47(68)32-56-53(71)48(34(2)3)60(7)8)42(74-10)30-46(67)63-23-13-14-41(63)50(75-11)36(5)51(69)55-31-44(65)59-78-33-38-15-17-40(18-16-38)58-52(70)37(6)57-43(64)21-26-76-28-29-77-27-22-45(66)62-24-19-39(20-25-62)54(72)73/h15-18,34-37,39,41-42,48-50H,12-14,19-33H2,1-11H3,(H,55,69)(H,56,71)(H,57,64)(H,58,70)(H,59,65)(H,72,73)/t35-,36?,37+,41?,42?,48?,49?,50?/m0/s1
• InChIKey: FZYFYYMBMGQZKR-NTTZVNMDSA-N
• XLogP: 1.55
• TPSA: 293.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.35
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid (CID 139375303) is 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid is CC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)NOCc1ccc(NC(=O)[C@@H](C)NC(=O)CCOCCOCCC(=O)N2CCC(C(=O)O)CC2)cc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.

What is the InChIKey of 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

The InChIKey is FZYFYYMBMGQZKR-NTTZVNMDSA-N. The full InChI is InChI=1S/C54H89N9O15/c1-12-35(4)49(61(9)47(68)32-56-53(71)48(34(2)3)60(7)8)42(74-10)30-46(67)63-23-13-14-41(63)50(75-11)36(5)51(69)55-31-44(65)59-78-33-38-15-17-40(18-16-38)58-52(70)37(6)57-43(64)21-26-76-28-29-77-27-22-45(66)62-24-19-39(20-25-62)54(72)73/h15-18,34-37,39,41-42,48-50H,12-14,19-33H2,1-11H3,(H,55,69)(H,56,71)(H,57,64)(H,58,70)(H,59,65)(H,72,73)/t35-,36?,37+,41?,42?,48?,49?,50?/m0/s1.

What are the key properties of 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid?

1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 1104.35 g/mol, XLogP of 1.55, 34 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[3-[[(2R)-1-[4-[[[2-[[3-[1-[(5S)-4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139375303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).