tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate

C19H37N9O5 — CID 73351777

IUPACtert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C19H37N9O5/c1-19(2,3)33-18(32)28-13(7-5-9-25-17(22)23)15(31)26-10-14(30)27-12(11-29)6-4-8-24-16(20)21/h11-13H,4-10H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)(H4,20,21,24)(H4,22,23,25)/t12-,13-/m0/s1
InChIKeyFHZGWHFEXZFQQX-STQMWFEESA-N
MW471.56 g/mol
LogP-2.21
Rot. Bonds14

About tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 73351777) has the molecular formula C19H37N9O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID73351777
Molecular FormulaC19H37N9O5
Molecular Weight471.56 g/mol
Exact Mass471.29
IUPAC Nametert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C19H37N9O5/c1-19(2,3)33-18(32)28-13(7-5-9-25-17(22)23)15(31)26-10-14(30)27-12(11-29)6-4-8-24-16(20)21/h11-13H,4-10H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)(H4,20,21,24)(H4,22,23,25)/t12-,13-/m0/s1
InChIKeyFHZGWHFEXZFQQX-STQMWFEESA-N
XLogP-2.21
TPSA242.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 5-2.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (CID 73351777) is tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is FHZGWHFEXZFQQX-STQMWFEESA-N. The full InChI is InChI=1S/C19H37N9O5/c1-19(2,3)33-18(32)28-13(7-5-9-25-17(22)23)15(31)26-10-14(30)27-12(11-29)6-4-8-24-16(20)21/h11-13H,4-10H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)(H4,20,21,24)(H4,22,23,25)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 471.56 g/mol, XLogP of -2.21, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 73351777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).