(2R,4R)-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-2-methylpiperidine-4-carboxamide

C71H115N13O13 — CID 146429148

About (2R,4R)-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-2-methylpiperidine-4-carboxamide

(2R,4R)-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-2-methylpiperidine-4-carboxamide (PubChem CID 146429148) has the molecular formula C71H115N13O13 and a molecular weight of 1358.78 g/mol. Its IUPAC name is (2R,4R)-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-2-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-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-2-methylpiperidine-4-carboxamide
• PubChem CID: 146429148
• Molecular Formula: C71H115N13O13
• Molecular Weight: 1358.78 g/mol
• Exact Mass: 1357.87
• IUPAC Name: (2R,4R)-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-2-methylpiperidine-4-carboxamide
• SMILES: CCNC(=O)[C@@H]1CCN(C(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc2)C(C)C)[C@H](C)C1
• InChI: InChI=1S/C71H115N13O13/c1-17-45(9)62(82(14)70(94)60(43(5)6)80-69(93)61(44(7)8)81(12)13)55(96-15)40-58(87)84-36-23-27-54(84)63(97-16)47(11)64(88)78-53(39-48-24-20-19-21-25-48)66(90)75-41-49-28-30-51(31-29-49)76-67(91)52(26-22-35-74-71(72)95)77-68(92)59(42(3)4)79-56(85)32-33-57(86)83-37-34-50(38-46(83)10)65(89)73-18-2/h19-21,24-25,28-31,42-47,50,52-55,59-63H,17-18,22-23,26-27,32-41H2,1-16H3,(H,73,89)(H,75,90)(H,76,91)(H,77,92)(H,78,88)(H,79,85)(H,80,93)(H3,72,74,95)/t45-,46+,47+,50+,52-,53-,54-,55+,59-,60-,61-,62-,63+/m0/s1
• InChIKey: XNIROCXJNZTVDP-SQASBRGBSA-N
• XLogP: 4.23
• TPSA: 341.45 Ų
• H-Bond Donors: 9
• 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	4.23
H-Bond Donors ≤ 5	9
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 (2R,4R)-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-2-methylpiperidine-4-carboxamide?

The IUPAC name of (2R,4R)-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-2-methylpiperidine-4-carboxamide (CID 146429148) is (2R,4R)-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-2-methylpiperidine-4-carboxamide.

What is the SMILES notation for (2R,4R)-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-2-methylpiperidine-4-carboxamide?

The canonical SMILES for (2R,4R)-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-2-methylpiperidine-4-carboxamide is CCNC(=O)[C@@H]1CCN(C(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)cc2)C(C)C)[C@H](C)C1.

What is the InChIKey of (2R,4R)-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-2-methylpiperidine-4-carboxamide?

The InChIKey is XNIROCXJNZTVDP-SQASBRGBSA-N. The full InChI is InChI=1S/C71H115N13O13/c1-17-45(9)62(82(14)70(94)60(43(5)6)80-69(93)61(44(7)8)81(12)13)55(96-15)40-58(87)84-36-23-27-54(84)63(97-16)47(11)64(88)78-53(39-48-24-20-19-21-25-48)66(90)75-41-49-28-30-51(31-29-49)76-67(91)52(26-22-35-74-71(72)95)77-68(92)59(42(3)4)79-56(85)32-33-57(86)83-37-34-50(38-46(83)10)65(89)73-18-2/h19-21,24-25,28-31,42-47,50,52-55,59-63H,17-18,22-23,26-27,32-41H2,1-16H3,(H,73,89)(H,75,90)(H,76,91)(H,77,92)(H,78,88)(H,79,85)(H,80,93)(H3,72,74,95)/t45-,46+,47+,50+,52-,53-,54-,55+,59-,60-,61-,62-,63+/m0/s1.

What are the key properties of (2R,4R)-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-2-methylpiperidine-4-carboxamide?

(2R,4R)-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-2-methylpiperidine-4-carboxamide has a molecular weight of 1358.78 g/mol, XLogP of 4.23, 38 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-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-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 146429148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).