tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate

C26H40N6O4 — CID 57155542

IUPACtert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CC[C@@H]2CC[C@@H](NC(C=O)CCCN=C(N)N)N2C1=O
InChIInChI=1S/C26H40N6O4/c1-25(2,3)36-24(35)31-26(16-18-8-5-4-6-9-18)14-13-20-11-12-21(32(20)22(26)34)30-19(17-33)10-7-15-29-23(27)28/h4-6,8-9,17,19-21,30H,7,10-16H2,1-3H3,(H,31,35)(H4,27,28,29)/t19?,20-,21-,26-/m0/s1
InChIKeyMQRBCNCWOSQZDT-ARDHXNPSSA-N
MW500.64 g/mol
LogP1.81
Rot. Bonds10

About tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate

tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate (PubChem CID 57155542) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate
PubChem CID57155542
Molecular FormulaC26H40N6O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Nametert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CC[C@@H]2CC[C@@H](NC(C=O)CCCN=C(N)N)N2C1=O
InChIInChI=1S/C26H40N6O4/c1-25(2,3)36-24(35)31-26(16-18-8-5-4-6-9-18)14-13-20-11-12-21(32(20)22(26)34)30-19(17-33)10-7-15-29-23(27)28/h4-6,8-9,17,19-21,30H,7,10-16H2,1-3H3,(H,31,35)(H4,27,28,29)/t19?,20-,21-,26-/m0/s1
InChIKeyMQRBCNCWOSQZDT-ARDHXNPSSA-N
XLogP1.81
TPSA152.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate (CID 57155542) is tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CC[C@@H]2CC[C@@H](NC(C=O)CCCN=C(N)N)N2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate?
The InChIKey is MQRBCNCWOSQZDT-ARDHXNPSSA-N. The full InChI is InChI=1S/C26H40N6O4/c1-25(2,3)36-24(35)31-26(16-18-8-5-4-6-9-18)14-13-20-11-12-21(32(20)22(26)34)30-19(17-33)10-7-15-29-23(27)28/h4-6,8-9,17,19-21,30H,7,10-16H2,1-3H3,(H,31,35)(H4,27,28,29)/t19?,20-,21-,26-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate?
tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate has a molecular weight of 500.64 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate is sourced from PubChem (CID 57155542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).