(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide

C28H41N9O6S — CID 45483649

IUPAC(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cccc12
InChIInChI=1S/C28H41N9O6S/c1-36(2)21-10-3-8-18-17(21)7-4-12-23(18)44(42,43)37-16-6-11-22(37)27(41)35-20(13-14-24(29)38)26(40)34-19(25(30)39)9-5-15-33-28(31)32/h3-4,7-8,10,12,19-20,22H,5-6,9,11,13-16H2,1-2H3,(H2,29,38)(H2,30,39)(H,34,40)(H,35,41)(H4,31,32,33)/t19-,20-,22-/m0/s1
InChIKeyBBGOBIHEYSBBEM-ONTIZHBOSA-N
MW631.76 g/mol
LogP-1.17
Rot. Bonds15

About (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 45483649) has the molecular formula C28H41N9O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide
PubChem CID45483649
Molecular FormulaC28H41N9O6S
Molecular Weight631.76 g/mol
Exact Mass631.29
IUPAC Name(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cccc12
InChIInChI=1S/C28H41N9O6S/c1-36(2)21-10-3-8-18-17(21)7-4-12-23(18)44(42,43)37-16-6-11-22(37)27(41)35-20(13-14-24(29)38)26(40)34-19(25(30)39)9-5-15-33-28(31)32/h3-4,7-8,10,12,19-20,22H,5-6,9,11,13-16H2,1-2H3,(H2,29,38)(H2,30,39)(H,34,40)(H,35,41)(H4,31,32,33)/t19-,20-,22-/m0/s1
InChIKeyBBGOBIHEYSBBEM-ONTIZHBOSA-N
XLogP-1.17
TPSA249.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide (CID 45483649) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide is CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cccc12.
What is the InChIKey of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide?
The InChIKey is BBGOBIHEYSBBEM-ONTIZHBOSA-N. The full InChI is InChI=1S/C28H41N9O6S/c1-36(2)21-10-3-8-18-17(21)7-4-12-23(18)44(42,43)37-16-6-11-22(37)27(41)35-20(13-14-24(29)38)26(40)34-19(25(30)39)9-5-15-33-28(31)32/h3-4,7-8,10,12,19-20,22H,5-6,9,11,13-16H2,1-2H3,(H2,29,38)(H2,30,39)(H,34,40)(H,35,41)(H4,31,32,33)/t19-,20-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide?
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 631.76 g/mol, XLogP of -1.17, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 45483649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).