tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate

C23H44N8O5 — CID 54445785

IUPACtert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate
SMILESC=C(NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N)N(C)C
InChIInChI=1S/C23H44N8O5/c1-16(31(5)6)26-12-8-7-11-18(30-22(35)36-23(2,3)4)20(34)28-14-19(33)29-17(15-32)10-9-13-27-21(24)25/h15,17-18,26H,1,7-14H2,2-6H3,(H,28,34)(H,29,33)(H,30,35)(H4,24,25,27)/t17-,18+/m0/s1
InChIKeyWRKCGVQKMWZHNG-ZWKOTPCHSA-N
MW512.66 g/mol
LogP-0.47
Rot. Bonds17

About tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 54445785) has the molecular formula C23H44N8O5 and a molecular weight of 512.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate
PubChem CID54445785
Molecular FormulaC23H44N8O5
Molecular Weight512.66 g/mol
Exact Mass512.34
IUPAC Nametert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate
SMILESC=C(NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N)N(C)C
InChIInChI=1S/C23H44N8O5/c1-16(31(5)6)26-12-8-7-11-18(30-22(35)36-23(2,3)4)20(34)28-14-19(33)29-17(15-32)10-9-13-27-21(24)25/h15,17-18,26H,1,7-14H2,2-6H3,(H,28,34)(H,29,33)(H,30,35)(H4,24,25,27)/t17-,18+/m0/s1
InChIKeyWRKCGVQKMWZHNG-ZWKOTPCHSA-N
XLogP-0.47
TPSA193.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate (CID 54445785) is tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate is C=C(NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N)N(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is WRKCGVQKMWZHNG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H44N8O5/c1-16(31(5)6)26-12-8-7-11-18(30-22(35)36-23(2,3)4)20(34)28-14-19(33)29-17(15-32)10-9-13-27-21(24)25/h15,17-18,26H,1,7-14H2,2-6H3,(H,28,34)(H,29,33)(H,30,35)(H4,24,25,27)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 512.66 g/mol, XLogP of -0.47, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-[1-(dimethylamino)ethenylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 54445785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).