methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C29H43N5O7S — CID 91564949

IUPACmethyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1cccs1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C29H43N5O7S/c1-19(2)24(31-27(37)40-5)25(35)33-34(18-23-13-10-16-42-23)17-22(15-14-21-11-8-7-9-12-21)30-26(36)29(39,20(3)4)32-28(38)41-6/h7-13,16,19-20,22,24,39H,14-15,17-18H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/t22-,24-,29+/m0/s1
InChIKeyCUMPCNYNAKGXKM-SSLSWHBASA-N
MW605.76 g/mol
LogP2.78
Rot. Bonds15

About methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91564949) has the molecular formula C29H43N5O7S and a molecular weight of 605.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91564949
Molecular FormulaC29H43N5O7S
Molecular Weight605.76 g/mol
Exact Mass605.29
IUPAC Namemethyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1cccs1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C29H43N5O7S/c1-19(2)24(31-27(37)40-5)25(35)33-34(18-23-13-10-16-42-23)17-22(15-14-21-11-8-7-9-12-21)30-26(36)29(39,20(3)4)32-28(38)41-6/h7-13,16,19-20,22,24,39H,14-15,17-18H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/t22-,24-,29+/m0/s1
InChIKeyCUMPCNYNAKGXKM-SSLSWHBASA-N
XLogP2.78
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.76
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91564949) is methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1cccs1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CUMPCNYNAKGXKM-SSLSWHBASA-N. The full InChI is InChI=1S/C29H43N5O7S/c1-19(2)24(31-27(37)40-5)25(35)33-34(18-23-13-10-16-42-23)17-22(15-14-21-11-8-7-9-12-21)30-26(36)29(39,20(3)4)32-28(38)41-6/h7-13,16,19-20,22,24,39H,14-15,17-18H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/t22-,24-,29+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 605.76 g/mol, XLogP of 2.78, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[(2S)-2-[[(2R)-2-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91564949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).