(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

C27H41N9O5S — CID 118720342

IUPAC(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H41N9O5S/c1-14(2)13-16(28)24(40)35-19(10-11-21(29)37)25(41)33-15(3)23(39)34-18(8-6-12-32-27(30)31)22(38)26-36-17-7-4-5-9-20(17)42-26/h4-5,7,9,14-16,18-19H,6,8,10-13,28H2,1-3H3,(H2,29,37)(H,33,41)(H,34,39)(H,35,40)(H4,30,31,32)/t15-,16-,18-,19-/m0/s1
InChIKeyCWONXXSKOMNCJK-CAMMJAKZSA-N
MW603.75 g/mol
LogP-0.35
Rot. Bonds17

About (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (PubChem CID 118720342) has the molecular formula C27H41N9O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
PubChem CID118720342
Molecular FormulaC27H41N9O5S
Molecular Weight603.75 g/mol
Exact Mass603.30
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H41N9O5S/c1-14(2)13-16(28)24(40)35-19(10-11-21(29)37)25(41)33-15(3)23(39)34-18(8-6-12-32-27(30)31)22(38)26-36-17-7-4-5-9-20(17)42-26/h4-5,7,9,14-16,18-19H,6,8,10-13,28H2,1-3H3,(H2,29,37)(H,33,41)(H,34,39)(H,35,40)(H4,30,31,32)/t15-,16-,18-,19-/m0/s1
InChIKeyCWONXXSKOMNCJK-CAMMJAKZSA-N
XLogP-0.35
TPSA250.77 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 5-0.35
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 (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (CID 118720342) is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
The InChIKey is CWONXXSKOMNCJK-CAMMJAKZSA-N. The full InChI is InChI=1S/C27H41N9O5S/c1-14(2)13-16(28)24(40)35-19(10-11-21(29)37)25(41)33-15(3)23(39)34-18(8-6-12-32-27(30)31)22(38)26-36-17-7-4-5-9-20(17)42-26/h4-5,7,9,14-16,18-19H,6,8,10-13,28H2,1-3H3,(H2,29,37)(H,33,41)(H,34,39)(H,35,40)(H4,30,31,32)/t15-,16-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide has a molecular weight of 603.75 g/mol, XLogP of -0.35, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 118720342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).