1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid

C61H95N9O13 — CID 134544962

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

1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid (PubChem CID 134544962) has the molecular formula C61H95N9O13 and a molecular weight of 1162.48 g/mol. Its IUPAC name is 1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid
• PubChem CID: 134544962
• Molecular Formula: C61H95N9O13
• Molecular Weight: 1162.48 g/mol
• Exact Mass: 1161.70
• IUPAC Name: 1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid
• 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)NOCc1ccc(NC(=O)[C@@H](C)NC(=O)CCCC(=O)N2CCC(C(=O)O)CC2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C61H95N9O13/c1-14-39(6)54(68(11)60(78)52(37(2)3)65-59(77)53(38(4)5)67(9)10)48(81-12)35-51(73)70-31-19-22-47(70)55(82-13)40(7)56(74)64-46(34-42-20-16-15-17-21-42)58(76)66-83-36-43-25-27-45(28-26-43)63-57(75)41(8)62-49(71)23-18-24-50(72)69-32-29-44(30-33-69)61(79)80/h15-17,20-21,25-28,37-41,44,46-48,52-55H,14,18-19,22-24,29-36H2,1-13H3,(H,62,71)(H,63,75)(H,64,74)(H,65,77)(H,66,76)(H,79,80)/t39-,40+,41+,46-,47-,48+,52-,53?,54-,55+/m0/s1
• InChIKey: MEWXXJRXHDUFKF-KNUFYUDWSA-N
• XLogP: 4.55
• TPSA: 274.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid (CID 134544962) is 1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid 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)NOCc1ccc(NC(=O)[C@@H](C)NC(=O)CCCC(=O)N2CCC(C(=O)O)CC2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.

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

The InChIKey is MEWXXJRXHDUFKF-KNUFYUDWSA-N. The full InChI is InChI=1S/C61H95N9O13/c1-14-39(6)54(68(11)60(78)52(37(2)3)65-59(77)53(38(4)5)67(9)10)48(81-12)35-51(73)70-31-19-22-47(70)55(82-13)40(7)56(74)64-46(34-42-20-16-15-17-21-42)58(76)66-83-36-43-25-27-45(28-26-43)63-57(75)41(8)62-49(71)23-18-24-50(72)69-32-29-44(30-33-69)61(79)80/h15-17,20-21,25-28,37-41,44,46-48,52-55H,14,18-19,22-24,29-36H2,1-13H3,(H,62,71)(H,63,75)(H,64,74)(H,65,77)(H,66,76)(H,79,80)/t39-,40+,41+,46-,47-,48+,52-,53?,54-,55+/m0/s1.

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

1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid has a molecular weight of 1162.48 g/mol, XLogP of 4.55, 32 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134544962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).