tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C44H63N9O13 — CID 91009918

About tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 91009918) has the molecular formula C44H63N9O13 and a molecular weight of 926.04 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 91009918
• Molecular Formula: C44H63N9O13
• Molecular Weight: 926.04 g/mol
• Exact Mass: 925.45
• IUPAC Name: tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C44H63N9O13/c1-43(2,3)65-34(54)23-22-33(51-42(61)64-28-30-18-11-8-12-19-30)37(57)49-31(20-13-14-25-48-41(60)66-44(4,5)6)36(56)39(59)50-32(21-15-26-47-40(45)52-53(62)63)35(55)38(58)46-27-24-29-16-9-7-10-17-29/h7-12,16-19,31-33H,13-15,20-28H2,1-6H3,(H,46,58)(H,48,60)(H,49,57)(H,50,59)(H,51,61)(H3,45,47,52)/t31-,32-,33-/m0/s1
• InChIKey: KMIGTMCACVGKDK-ZDCRTTOTSA-N
• XLogP: 2.44
• TPSA: 317.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.04
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 91009918) is tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)C(=O)NCCc1ccccc1.

What is the InChIKey of tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is KMIGTMCACVGKDK-ZDCRTTOTSA-N. The full InChI is InChI=1S/C44H63N9O13/c1-43(2,3)65-34(54)23-22-33(51-42(61)64-28-30-18-11-8-12-19-30)37(57)49-31(20-13-14-25-48-41(60)66-44(4,5)6)36(56)39(59)50-32(21-15-26-47-40(45)52-53(62)63)35(55)38(58)46-27-24-29-16-9-7-10-17-29/h7-12,16-19,31-33H,13-15,20-28H2,1-6H3,(H,46,58)(H,48,60)(H,49,57)(H,50,59)(H,51,61)(H3,45,47,52)/t31-,32-,33-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 926.04 g/mol, XLogP of 2.44, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[(3S)-1-[[(3S)-6-[[amino(nitramido)methylidene]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91009918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).