1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C30H48N4O10 — CID 15958703

IUPAC1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)N[C@H](C(=O)OC)[C@@H](C)CC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H48N4O10/c1-11-16(3)20(24(37)42-10)31-26(40)43-18-13-19(22(35)33-30(25(38)39)14-17(30)12-2)34(15-18)23(36)21(28(4,5)6)32-27(41)44-29(7,8)9/h12,16-21H,2,11,13-15H2,1,3-10H3,(H,31,40)(H,32,41)(H,33,35)(H,38,39)/t16-,17?,18+,19-,20-,21+,30?/m0/s1
InChIKeyFHTWOUSUSUTCCG-HTTLNGNSSA-N
MW624.73 g/mol
LogP2.35
Rot. Bonds11

About 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 15958703) has the molecular formula C30H48N4O10 and a molecular weight of 624.73 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID15958703
Molecular FormulaC30H48N4O10
Molecular Weight624.73 g/mol
Exact Mass624.34
IUPAC Name1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)N[C@H](C(=O)OC)[C@@H](C)CC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H48N4O10/c1-11-16(3)20(24(37)42-10)31-26(40)43-18-13-19(22(35)33-30(25(38)39)14-17(30)12-2)34(15-18)23(36)21(28(4,5)6)32-27(41)44-29(7,8)9/h12,16-21H,2,11,13-15H2,1,3-10H3,(H,31,40)(H,32,41)(H,33,35)(H,38,39)/t16-,17?,18+,19-,20-,21+,30?/m0/s1
InChIKeyFHTWOUSUSUTCCG-HTTLNGNSSA-N
XLogP2.35
TPSA189.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.73
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 15958703) is 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)N[C@H](C(=O)OC)[C@@H](C)CC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is FHTWOUSUSUTCCG-HTTLNGNSSA-N. The full InChI is InChI=1S/C30H48N4O10/c1-11-16(3)20(24(37)42-10)31-26(40)43-18-13-19(22(35)33-30(25(38)39)14-17(30)12-2)34(15-18)23(36)21(28(4,5)6)32-27(41)44-29(7,8)9/h12,16-21H,2,11,13-15H2,1,3-10H3,(H,31,40)(H,32,41)(H,33,35)(H,38,39)/t16-,17?,18+,19-,20-,21+,30?/m0/s1.
What are the key properties of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 624.73 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 15958703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).