tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate

C28H40N8O8 — CID 169434929

About tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 169434929) has the molecular formula C28H40N8O8 and a molecular weight of 619.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 169434929
• Molecular Formula: C28H40N8O8
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.30
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)N[13C](=O)[13CH2][15NH]C(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C28H40N8O8/c1-15-12-23(39)43-20-13-16(7-8-17(15)20)34-25(41)18(6-5-11-32-26(30)31)35-22(38)14-33-24(40)19(9-10-21(29)37)36-27(42)44-28(2,3)4/h7-8,12-13,18-19H,5-6,9-11,14H2,1-4H3,(H2,29,37)(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H4,30,31,32)/t18-,19-/m0/s1/i14+1,22+1,33+1
• InChIKey: PDPAZZMSSBKXOH-LKMONVNVSA-N
• XLogP: -0.15
• TPSA: 263.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate (CID 169434929) is tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)N[13C](=O)[13CH2][15NH]C(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is PDPAZZMSSBKXOH-LKMONVNVSA-N. The full InChI is InChI=1S/C28H40N8O8/c1-15-12-23(39)43-20-13-16(7-8-17(15)20)34-25(41)18(6-5-11-32-26(30)31)35-22(38)14-33-24(40)19(9-10-21(29)37)36-27(42)44-28(2,3)4/h7-8,12-13,18-19H,5-6,9-11,14H2,1-4H3,(H2,29,37)(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H4,30,31,32)/t18-,19-/m0/s1/i14+1,22+1,33+1.

What are the key properties of tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 619.65 g/mol, XLogP of -0.15, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 169434929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).