[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate

C57H95N7O13 — CID 147848620

About [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate

[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate (PubChem CID 147848620) has the molecular formula C57H95N7O13 and a molecular weight of 1086.42 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate
• PubChem CID: 147848620
• Molecular Formula: C57H95N7O13
• Molecular Weight: 1086.42 g/mol
• Exact Mass: 1085.70
• IUPAC Name: [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate
• SMILES: CC[C@H](C)CCCC(=O)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O[C@H](C)[C@H](NC(=O)C(CC(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC)C(C)C
• InChI: InChI=1S/C57H95N7O13/c1-19-37(10)22-20-24-45(65)76-48(36(8)9)51(68)59-41(30-33(2)3)52(69)64-29-21-23-42(64)53(70)63(17)44(32-39-25-27-40(74-18)28-26-39)55(72)75-38(11)47(50(67)58-15)60-49(66)43(31-34(4)5)62(16)54(71)46(35(6)7)61-56(73)77-57(12,13)14/h25-28,33-38,41-44,46-48H,19-24,29-32H2,1-18H3,(H,58,67)(H,59,68)(H,60,66)(H,61,73)/t37-,38+,41-,42-,43?,44-,46-,47-,48-/m0/s1
• InChIKey: HUJNIRQRFUXLJD-GBWDZHKLSA-N
• XLogP: 5.96
• TPSA: 248.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.42
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate?

The IUPAC name of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate (CID 147848620) is [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate?

The canonical SMILES for [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate is CC[C@H](C)CCCC(=O)O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)O[C@H](C)[C@H](NC(=O)C(CC(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC)C(C)C.

What is the InChIKey of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate?

The InChIKey is HUJNIRQRFUXLJD-GBWDZHKLSA-N. The full InChI is InChI=1S/C57H95N7O13/c1-19-37(10)22-20-24-45(65)76-48(36(8)9)51(68)59-41(30-33(2)3)52(69)64-29-21-23-42(64)53(70)63(17)44(32-39-25-27-40(74-18)28-26-39)55(72)75-38(11)47(50(67)58-15)60-49(66)43(31-34(4)5)62(16)54(71)46(35(6)7)61-56(73)77-57(12,13)14/h25-28,33-38,41-44,46-48H,19-24,29-32H2,1-18H3,(H,58,67)(H,59,68)(H,60,66)(H,61,73)/t37-,38+,41-,42-,43?,44-,46-,47-,48-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate?

[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate has a molecular weight of 1086.42 g/mol, XLogP of 5.96, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate is sourced from PubChem (CID 147848620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).