benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C30H46ClN5O7S — CID 171109174

About benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 171109174) has the molecular formula C30H46ClN5O7S and a molecular weight of 656.25 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• PubChem CID: 171109174
• Molecular Formula: C30H46ClN5O7S
• Molecular Weight: 656.25 g/mol
• Exact Mass: 655.28
• IUPAC Name: benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)[C@H](S)Cl
• InChI: InChI=1S/C30H46ClN5O7S/c1-19(43-30(2,3)4)24(34-29(41)42-18-21-13-9-6-10-14-21)27(39)33-22(17-20-11-7-5-8-12-20)26(38)35-36(16-15-23(32)37)28(40)25(31)44/h6,9-10,13-14,19-20,22,24-25,44H,5,7-8,11-12,15-18H2,1-4H3,(H2,32,37)(H,33,39)(H,34,41)(H,35,38)/t19-,22+,24+,25+/m1/s1
• InChIKey: SAKJFIWSGBATIT-FISOAXRRSA-N
• XLogP: 3.17
• TPSA: 169.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.25
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 171109174) is benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)[C@H](S)Cl.

What is the InChIKey of benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The InChIKey is SAKJFIWSGBATIT-FISOAXRRSA-N. The full InChI is InChI=1S/C30H46ClN5O7S/c1-19(43-30(2,3)4)24(34-29(41)42-18-21-13-9-6-10-14-21)27(39)33-22(17-20-11-7-5-8-12-20)26(38)35-36(16-15-23(32)37)28(40)25(31)44/h6,9-10,13-14,19-20,22,24-25,44H,5,7-8,11-12,15-18H2,1-4H3,(H2,32,37)(H,33,39)(H,34,41)(H,35,38)/t19-,22+,24+,25+/m1/s1.

What are the key properties of benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 656.25 g/mol, XLogP of 3.17, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 171109174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).