acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C31H61N7O9 — CID 88644803

IUPACacetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)[C@H](CCO)NC(=O)CCCCCCN=C(N)N)C(=O)OC(C)(C)C
InChIInChI=1S/C29H57N7O7.C2H4O2/c1-28(2,3)42-26(40)34-18-13-20-36(27(41)43-29(4,5)6)19-12-11-16-32-24(39)22(15-21-37)35-23(38)14-9-7-8-10-17-33-25(30)31;1-2(3)4/h22,37H,7-21H2,1-6H3,(H,32,39)(H,34,40)(H,35,38)(H4,30,31,33);1H3,(H,3,4)/t22-;/m0./s1
InChIKeyNSLWYROQZDLJPK-FTBISJDPSA-N
MW675.87 g/mol
LogP2.22
Rot. Bonds20

About acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 88644803) has the molecular formula C31H61N7O9 and a molecular weight of 675.87 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID88644803
Molecular FormulaC31H61N7O9
Molecular Weight675.87 g/mol
Exact Mass675.45
IUPAC Nameacetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)[C@H](CCO)NC(=O)CCCCCCN=C(N)N)C(=O)OC(C)(C)C
InChIInChI=1S/C29H57N7O7.C2H4O2/c1-28(2,3)42-26(40)34-18-13-20-36(27(41)43-29(4,5)6)19-12-11-16-32-24(39)22(15-21-37)35-23(38)14-9-7-8-10-17-33-25(30)31;1-2(3)4/h22,37H,7-21H2,1-6H3,(H,32,39)(H,34,40)(H,35,38)(H4,30,31,33);1H3,(H,3,4)/t22-;/m0./s1
InChIKeyNSLWYROQZDLJPK-FTBISJDPSA-N
XLogP2.22
TPSA248.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 52.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 88644804
tert-butyl N-[4-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 88644803) is acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(=O)O.CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)[C@H](CCO)NC(=O)CCCCCCN=C(N)N)C(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is NSLWYROQZDLJPK-FTBISJDPSA-N. The full InChI is InChI=1S/C29H57N7O7.C2H4O2/c1-28(2,3)42-26(40)34-18-13-20-36(27(41)43-29(4,5)6)19-12-11-16-32-24(39)22(15-21-37)35-23(38)14-9-7-8-10-17-33-25(30)31;1-2(3)4/h22,37H,7-21H2,1-6H3,(H,32,39)(H,34,40)(H,35,38)(H4,30,31,33);1H3,(H,3,4)/t22-;/m0./s1.
What are the key properties of acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 675.87 g/mol, XLogP of 2.22, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 88644803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).