(2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol

C39H60N9O8P — CID 142147205

About (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol

(2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol (PubChem CID 142147205) has the molecular formula C39H60N9O8P and a molecular weight of 813.94 g/mol. Its IUPAC name is (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol.

Molecular Properties

• Compound Name: (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol
• PubChem CID: 142147205
• Molecular Formula: C39H60N9O8P
• Molecular Weight: 813.94 g/mol
• Exact Mass: 813.43
• IUPAC Name: (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](P)NC(=O)Cc1ccccc1)C(=O)C(=O)NCC(=O)NC(/C(=N/N)N(N)C(C)(C)C)c1ccccc1.COCCCO
• InChI: InChI=1S/C35H50N9O6P.C4H10O2/c1-5-13-24(39-31(48)25-18-12-19-43(25)34(50)33(51)41-26(45)20-22-14-8-6-9-15-22)29(47)32(49)38-21-27(46)40-28(23-16-10-7-11-17-23)30(42-36)44(37)35(2,3)4;1-6-4-2-3-5/h6-11,14-17,24-25,28,33H,5,12-13,18-21,36-37,51H2,1-4H3,(H,38,49)(H,39,48)(H,40,46)(H,41,45);5H,2-4H2,1H3/b42-30-;/t24?,25-,28?,33-;/m0./s1
• InChIKey: ONYIXABQGPAHOQ-BXGMSDKMSA-N
• XLogP: 0.63
• TPSA: 250.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.94
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol?

The IUPAC name of (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol (CID 142147205) is (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol.

What is the SMILES notation for (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol?

The canonical SMILES for (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](P)NC(=O)Cc1ccccc1)C(=O)C(=O)NCC(=O)NC(/C(=N/N)N(N)C(C)(C)C)c1ccccc1.COCCCO.

What is the InChIKey of (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol?

The InChIKey is ONYIXABQGPAHOQ-BXGMSDKMSA-N. The full InChI is InChI=1S/C35H50N9O6P.C4H10O2/c1-5-13-24(39-31(48)25-18-12-19-43(25)34(50)33(51)41-26(45)20-22-14-8-6-9-15-22)29(47)32(49)38-21-27(46)40-28(23-16-10-7-11-17-23)30(42-36)44(37)35(2,3)4;1-6-4-2-3-5/h6-11,14-17,24-25,28,33H,5,12-13,18-21,36-37,51H2,1-4H3,(H,38,49)(H,39,48)(H,40,46)(H,41,45);5H,2-4H2,1H3/b42-30-;/t24?,25-,28?,33-;/m0./s1.

What are the key properties of (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol?

(2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol has a molecular weight of 813.94 g/mol, XLogP of 0.63, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol is sourced from PubChem (CID 142147205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).