(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide

C116H158N22O15 — CID 159410216

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide (PubChem CID 159410216) has the molecular formula C116H158N22O15 and a molecular weight of 2100.68 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide
• PubChem CID: 159410216
• Molecular Formula: C116H158N22O15
• Molecular Weight: 2100.68 g/mol
• Exact Mass: 2099.23
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide
• SMILES: Cc1[nH]c2ccc(CCC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)cc2c1C.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1ccc2occc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1cccc2c1OCCCO2
• InChI: InChI=1S/C30H42N6O3.C29H38N6O3.C29H41N5O5.C28H37N5O4/c1-20-21(2)34-26-11-9-23(18-24(20)26)10-13-28(37)27(12-8-22-6-4-3-5-7-22)35-30(39)25(33)19-29(38)36(16-14-31)17-15-32;30-14-17-35(18-15-31)28(37)20-24(32)29(38)34-26(12-8-21-5-2-1-3-6-21)27(36)13-10-22-9-11-25-23(19-22)7-4-16-33-25;30-14-16-34(17-15-31)27(36)20-23(32)29(37)33-24(12-10-21-6-2-1-3-7-21)25(35)13-11-22-8-4-9-26-28(22)39-19-5-18-38-26;29-13-15-33(16-14-30)27(35)19-23(31)28(36)32-24(9-6-20-4-2-1-3-5-20)25(34)10-7-21-8-11-26-22(18-21)12-17-37-26/h3-7,9,11,18,25,27,34H,8,10,12-17,19,31-33H2,1-2H3,(H,35,39);1-7,9,11,16,19,24,26H,8,10,12-15,17-18,20,30-32H2,(H,34,38);1-4,6-9,23-24H,5,10-20,30-32H2,(H,33,37);1-5,8,11-12,17-18,23-24H,6-7,9-10,13-16,19,29-31H2,(H,32,36)/t25-,27-;24-,26-;2*23-,24-/m0000/s1
• InChIKey: LOMDNUVOXWZCHX-WEFHKETDSA-N
• XLogP: 5.63
• TPSA: 638.44 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 60
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide (CID 159410216) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide is Cc1[nH]c2ccc(CCC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)cc2c1C.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1ccc2occc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)CCc1cccc2c1OCCCO2.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide?

The InChIKey is LOMDNUVOXWZCHX-WEFHKETDSA-N. The full InChI is InChI=1S/C30H42N6O3.C29H38N6O3.C29H41N5O5.C28H37N5O4/c1-20-21(2)34-26-11-9-23(18-24(20)26)10-13-28(37)27(12-8-22-6-4-3-5-7-22)35-30(39)25(33)19-29(38)36(16-14-31)17-15-32;30-14-17-35(18-15-31)28(37)20-24(32)29(38)34-26(12-8-21-5-2-1-3-6-21)27(36)13-10-22-9-11-25-23(19-22)7-4-16-33-25;30-14-16-34(17-15-31)27(36)20-23(32)29(37)33-24(12-10-21-6-2-1-3-7-21)25(35)13-11-22-8-4-9-26-28(22)39-19-5-18-38-26;29-13-15-33(16-14-30)27(35)19-23(31)28(36)32-24(9-6-20-4-2-1-3-5-20)25(34)10-7-21-8-11-26-22(18-21)12-17-37-26/h3-7,9,11,18,25,27,34H,8,10,12-17,19,31-33H2,1-2H3,(H,35,39);1-7,9,11,16,19,24,26H,8,10,12-15,17-18,20,30-32H2,(H,34,38);1-4,6-9,23-24H,5,10-20,30-32H2,(H,33,37);1-5,8,11-12,17-18,23-24H,6-7,9-10,13-16,19,29-31H2,(H,32,36)/t25-,27-;24-,26-;2*23-,24-/m0000/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide has a molecular weight of 2100.68 g/mol, XLogP of 5.63, 60 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(1-benzofuran-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dimethyl-1H-indol-5-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-4-oxo-1-phenyl-6-quinolin-6-ylhexan-3-yl]butanediamide is sourced from PubChem (CID 159410216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).