(2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide

C33H63N9O6 — CID 158510449

IUPAC(2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide
SMILESCCC(=O)N(CCNC(C)(C)C)CC(=O)NCCN(C(=O)CC)[C@@H](CCCN=C(N)N)C(=O)NCCN(CC(=O)C(C)(C)C)C(=O)CC
InChIInChI=1S/C33H63N9O6/c1-10-27(45)40(22-25(43)32(4,5)6)19-16-37-30(48)24(14-13-15-38-31(34)35)42(29(47)12-3)21-17-36-26(44)23-41(28(46)11-2)20-18-39-33(7,8)9/h24,39H,10-23H2,1-9H3,(H,36,44)(H,37,48)(H4,34,35,38)/t24-/m0/s1
InChIKeyHKZHBLBNVIRSIG-DEOSSOPVSA-N
MW681.92 g/mol
LogP0.36
Rot. Bonds22

About (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide

(2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide (PubChem CID 158510449) has the molecular formula C33H63N9O6 and a molecular weight of 681.92 g/mol. Its IUPAC name is (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide
PubChem CID158510449
Molecular FormulaC33H63N9O6
Molecular Weight681.92 g/mol
Exact Mass681.49
IUPAC Name(2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide
SMILESCCC(=O)N(CCNC(C)(C)C)CC(=O)NCCN(C(=O)CC)[C@@H](CCCN=C(N)N)C(=O)NCCN(CC(=O)C(C)(C)C)C(=O)CC
InChIInChI=1S/C33H63N9O6/c1-10-27(45)40(22-25(43)32(4,5)6)19-16-37-30(48)24(14-13-15-38-31(34)35)42(29(47)12-3)21-17-36-26(44)23-41(28(46)11-2)20-18-39-33(7,8)9/h24,39H,10-23H2,1-9H3,(H,36,44)(H,37,48)(H4,34,35,38)/t24-/m0/s1
InChIKeyHKZHBLBNVIRSIG-DEOSSOPVSA-N
XLogP0.36
TPSA212.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.92
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide with MolForge

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Related Compounds

(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251
(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)
CID 155533475
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
N-[2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-(3-methylbutyl)propanamide
CID 121263348
3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid
CID 72715074
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 88987231
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid
CID 56849484
methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate
CID 59809147
N-[2-[[2-(3-methylbutylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-propylpropanamide
CID 121263921
(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 86574580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide?
The IUPAC name of (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide (CID 158510449) is (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide.
What is the SMILES notation for (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide?
The canonical SMILES for (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide is CCC(=O)N(CCNC(C)(C)C)CC(=O)NCCN(C(=O)CC)[C@@H](CCCN=C(N)N)C(=O)NCCN(CC(=O)C(C)(C)C)C(=O)CC.
What is the InChIKey of (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide?
The InChIKey is HKZHBLBNVIRSIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H63N9O6/c1-10-27(45)40(22-25(43)32(4,5)6)19-16-37-30(48)24(14-13-15-38-31(34)35)42(29(47)12-3)21-17-36-26(44)23-41(28(46)11-2)20-18-39-33(7,8)9/h24,39H,10-23H2,1-9H3,(H,36,44)(H,37,48)(H4,34,35,38)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide?
(2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide has a molecular weight of 681.92 g/mol, XLogP of 0.36, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide is sourced from PubChem (CID 158510449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).