(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide

C27H38N6O5 — CID 59367109

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H38N6O5/c28-10-12-33(13-11-29)25(34)17-21(30)26(35)32-22(8-6-19-4-2-1-3-5-19)27(36)31-18-20-7-9-23-24(16-20)38-15-14-37-23/h1-5,7,9,16,21-22H,6,8,10-15,17-18,28-30H2,(H,31,36)(H,32,35)/t21-,22-/m0/s1
InChIKeyMNTNBGCZQDSPKT-VXKWHMMOSA-N
MW526.64 g/mol
LogP-0.34
Rot. Bonds14

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 59367109) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
PubChem CID59367109
Molecular FormulaC27H38N6O5
Molecular Weight526.64 g/mol
Exact Mass526.29
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H38N6O5/c28-10-12-33(13-11-29)25(34)17-21(30)26(35)32-22(8-6-19-4-2-1-3-5-19)27(36)31-18-20-7-9-23-24(16-20)38-15-14-37-23/h1-5,7,9,16,21-22H,6,8,10-15,17-18,28-30H2,(H,31,36)(H,32,35)/t21-,22-/m0/s1
InChIKeyMNTNBGCZQDSPKT-VXKWHMMOSA-N
XLogP-0.34
TPSA175.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide with MolForge

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 157352626
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75153758
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]butanediamide
CID 46830885
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
CID 74389322
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(pyrazolo[1,5-a]pyridin-2-ylmethylamino)butan-2-yl]butanediamide
CID 75153761
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59366633
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215756
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 159316489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 59367109) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
The InChIKey is MNTNBGCZQDSPKT-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H38N6O5/c28-10-12-33(13-11-29)25(34)17-21(30)26(35)32-22(8-6-19-4-2-1-3-5-19)27(36)31-18-20-7-9-23-24(16-20)38-15-14-37-23/h1-5,7,9,16,21-22H,6,8,10-15,17-18,28-30H2,(H,31,36)(H,32,35)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 526.64 g/mol, XLogP of -0.34, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 59367109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).