(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide

C23H29N5O2S — CID 90823184

IUPAC(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H29N5O2S/c1-3-14(2)21(25)23(30)28-18(10-16-13-31-19-7-5-4-6-17(16)19)22(29)27-12-15-8-9-20(24)26-11-15/h4-9,11,13-14,18,21H,3,10,12,25H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)/t14?,18-,21+/m1/s1
InChIKeyPPBKKZZPKGCAKK-VXOHXDMYSA-N
MW439.59 g/mol
LogP2.60
Rot. Bonds9

About (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide

(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 90823184) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
PubChem CID90823184
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H29N5O2S/c1-3-14(2)21(25)23(30)28-18(10-16-13-31-19-7-5-4-6-17(16)19)22(29)27-12-15-8-9-20(24)26-11-15/h4-9,11,13-14,18,21H,3,10,12,25H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)/t14?,18-,21+/m1/s1
InChIKeyPPBKKZZPKGCAKK-VXOHXDMYSA-N
XLogP2.60
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-amino-3-methylpentanamide
CID 59252953
tert-butyl N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 67030129
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 59252924
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
CID 67029722
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
2-amino-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62073575
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide (CID 90823184) is (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
The InChIKey is PPBKKZZPKGCAKK-VXOHXDMYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-3-14(2)21(25)23(30)28-18(10-16-13-31-19-7-5-4-6-17(16)19)22(29)27-12-15-8-9-20(24)26-11-15/h4-9,11,13-14,18,21H,3,10,12,25H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)/t14?,18-,21+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 439.59 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 90823184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).