1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide

C71H115N13O13 — CID 146429223

About 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide (PubChem CID 146429223) has the molecular formula C71H115N13O13 and a molecular weight of 1358.78 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide
• PubChem CID: 146429223
• Molecular Formula: C71H115N13O13
• Molecular Weight: 1358.78 g/mol
• Exact Mass: 1357.87
• IUPAC Name: 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide
• 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)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)N(C)CC)CC2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C71H115N13O13/c1-17-46(9)62(82(14)70(94)60(44(5)6)79-68(92)61(45(7)8)80(11)12)55(96-15)41-58(87)84-37-23-27-54(84)63(97-16)47(10)64(88)77-53(40-48-24-20-19-21-25-48)65(89)74-42-49-28-30-51(31-29-49)75-66(90)52(26-22-36-73-71(72)95)76-67(91)59(43(3)4)78-56(85)32-33-57(86)83-38-34-50(35-39-83)69(93)81(13)18-2/h19-21,24-25,28-31,43-47,50,52-55,59-63H,17-18,22-23,26-27,32-42H2,1-16H3,(H,74,89)(H,75,90)(H,76,91)(H,77,88)(H,78,85)(H,79,92)(H3,72,73,95)/t46-,47+,52-,53-,54-,55+,59-,60-,61-,62-,63+/m0/s1
• InChIKey: JXWOOURMMYHEKB-WWKGCUOOSA-N
• XLogP: 4.19
• TPSA: 332.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.78
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide (CID 146429223) is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide 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)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N2CCC(C(=O)N(C)CC)CC2)C(C)C)cc1)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 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide?

The InChIKey is JXWOOURMMYHEKB-WWKGCUOOSA-N. The full InChI is InChI=1S/C71H115N13O13/c1-17-46(9)62(82(14)70(94)60(44(5)6)79-68(92)61(45(7)8)80(11)12)55(96-15)41-58(87)84-37-23-27-54(84)63(97-16)47(10)64(88)77-53(40-48-24-20-19-21-25-48)65(89)74-42-49-28-30-51(31-29-49)75-66(90)52(26-22-36-73-71(72)95)76-67(91)59(43(3)4)78-56(85)32-33-57(86)83-38-34-50(35-39-83)69(93)81(13)18-2/h19-21,24-25,28-31,43-47,50,52-55,59-63H,17-18,22-23,26-27,32-42H2,1-16H3,(H,74,89)(H,75,90)(H,76,91)(H,77,88)(H,78,85)(H,79,92)(H3,72,73,95)/t46-,47+,52-,53-,54-,55+,59-,60-,61-,62-,63+/m0/s1.

What are the key properties of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide?

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide has a molecular weight of 1358.78 g/mol, XLogP of 4.19, 38 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-ethyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 146429223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).