methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C65H106N10O13 — CID 138724737

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 138724737) has the molecular formula C65H106N10O13 and a molecular weight of 1235.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 138724737
• Molecular Formula: C65H106N10O13
• Molecular Weight: 1235.62 g/mol
• Exact Mass: 1234.79
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• 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)OC)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C65H106N10O13/c1-18-42(8)55(50(85-15)38-51(76)75-35-24-28-49(75)56(86-16)43(9)57(77)70-48(62(82)87-17)37-45-25-20-19-21-26-45)74(14)61(81)53(40(4)5)71-60(80)54(41(6)7)73(13)36-33-44-29-31-46(32-30-44)68-58(78)47(27-22-23-34-67-63(66)83)69-59(79)52(39(2)3)72-64(84)88-65(10,11)12/h19-21,25-26,29-32,39-43,47-50,52-56H,18,22-24,27-28,33-38H2,1-17H3,(H,68,78)(H,69,79)(H,70,77)(H,71,80)(H,72,84)(H3,66,67,83)/t42-,43+,47-,48-,49-,50+,52-,53?,54-,55-,56+/m0/s1
• InChIKey: GCTAFWGFGWHXGU-FGJXBDBWSA-N
• XLogP: 5.96
• TPSA: 298.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	7
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 methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 138724737) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate 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)OC)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is GCTAFWGFGWHXGU-FGJXBDBWSA-N. The full InChI is InChI=1S/C65H106N10O13/c1-18-42(8)55(50(85-15)38-51(76)75-35-24-28-49(75)56(86-16)43(9)57(77)70-48(62(82)87-17)37-45-25-20-19-21-26-45)74(14)61(81)53(40(4)5)71-60(80)54(41(6)7)73(13)36-33-44-29-31-46(32-30-44)68-58(78)47(27-22-23-34-67-63(66)83)69-59(79)52(39(2)3)72-64(84)88-65(10,11)12/h19-21,25-26,29-32,39-43,47-50,52-56H,18,22-24,27-28,33-38H2,1-17H3,(H,68,78)(H,69,79)(H,70,77)(H,71,80)(H,72,84)(H3,66,67,83)/t42-,43+,47-,48-,49-,50+,52-,53?,54-,55-,56+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1235.62 g/mol, XLogP of 5.96, 35 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-[2-[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 138724737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).