[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C49H68N6O10 — CID 129071827

About [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 129071827) has the molecular formula C49H68N6O10 and a molecular weight of 901.12 g/mol. Its IUPAC name is [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 129071827
• Molecular Formula: C49H68N6O10
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.50
• IUPAC Name: [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)OCc2ccccc2)cc1)OC)N(C)C(=O)C(NC(=O)O)C(C)C
• InChI: InChI=1S/C49H68N6O10/c1-9-32(4)43(54(6)47(59)42(31(2)3)53-48(60)61)40(63-7)28-41(56)55-26-16-21-39(55)44(64-8)33(5)45(57)52-38(27-34-17-12-10-13-18-34)46(58)51-37-24-22-35(23-25-37)29-50-49(62)65-30-36-19-14-11-15-20-36/h10-15,17-20,22-25,31-33,38-40,42-44,53H,9,16,21,26-30H2,1-8H3,(H,50,62)(H,51,58)(H,52,57)(H,60,61)/t32-,33+,38?,39?,40+,42?,43-,44+/m0/s1
• InChIKey: FSTGKXYWHHAPSI-UNSAFWBFSA-N
• XLogP: 5.99
• TPSA: 204.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 129071827) is [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)OCc2ccccc2)cc1)OC)N(C)C(=O)C(NC(=O)O)C(C)C.

What is the InChIKey of [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is FSTGKXYWHHAPSI-UNSAFWBFSA-N. The full InChI is InChI=1S/C49H68N6O10/c1-9-32(4)43(54(6)47(59)42(31(2)3)53-48(60)61)40(63-7)28-41(56)55-26-16-21-39(55)44(64-8)33(5)45(57)52-38(27-34-17-12-10-13-18-34)46(58)51-37-24-22-35(23-25-37)29-50-49(62)65-30-36-19-14-11-15-20-36/h10-15,17-20,22-25,31-33,38-40,42-44,53H,9,16,21,26-30H2,1-8H3,(H,50,62)(H,51,58)(H,52,57)(H,60,61)/t32-,33+,38?,39?,40+,42?,43-,44+/m0/s1.

What are the key properties of [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 901.12 g/mol, XLogP of 5.99, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[4-(phenylmethoxycarbonylaminomethyl)anilino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 129071827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).