(3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C110H152N26O20 — CID 73350224

About (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 73350224) has the molecular formula C110H152N26O20 and a molecular weight of 2158.59 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 73350224
• Molecular Formula: C110H152N26O20
• Molecular Weight: 2158.59 g/mol
• Exact Mass: 2157.17
• IUPAC Name: (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C110H152N26O20/c1-69(137)118-61-95(141)127-86(52-70-28-4-2-5-29-70)109(155)134-66-77-37-13-9-33-73(77)55-89(134)104(150)123-58-92(138)119-62-96(142)125-84(44-20-26-50-115)107(153)133-65-76-36-12-8-32-72(76)54-88(133)103(149)122-60-94(140)121-64-98(144)128-87(53-71-30-6-3-7-31-71)110(156)135-67-78-38-14-10-34-74(78)56-90(135)105(151)124-59-93(139)120-63-97(143)126-85(45-21-27-51-116)108(154)136-68-79-39-15-11-35-75(79)57-91(136)106(152)132-83(43-19-25-49-114)102(148)131-82(42-18-24-48-113)101(147)130-81(41-17-23-47-112)100(146)129-80(99(117)145)40-16-22-46-111/h2-15,28-39,80-91H,16-27,40-68,111-116H2,1H3,(H2,117,145)(H,118,137)(H,119,138)(H,120,139)(H,121,140)(H,122,149)(H,123,150)(H,124,151)(H,125,142)(H,126,143)(H,127,141)(H,128,144)(H,129,146)(H,130,147)(H,131,148)(H,132,152)/t80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1
• InChIKey: WVYZOYKINVXDCT-JUYKRVPTSA-N
• XLogP: -3.74
• TPSA: 716.95 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 62
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.59
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 73350224) is (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is WVYZOYKINVXDCT-JUYKRVPTSA-N. The full InChI is InChI=1S/C110H152N26O20/c1-69(137)118-61-95(141)127-86(52-70-28-4-2-5-29-70)109(155)134-66-77-37-13-9-33-73(77)55-89(134)104(150)123-58-92(138)119-62-96(142)125-84(44-20-26-50-115)107(153)133-65-76-36-12-8-32-72(76)54-88(133)103(149)122-60-94(140)121-64-98(144)128-87(53-71-30-6-3-7-31-71)110(156)135-67-78-38-14-10-34-74(78)56-90(135)105(151)124-59-93(139)120-63-97(143)126-85(45-21-27-51-116)108(154)136-68-79-39-15-11-35-75(79)57-91(136)106(152)132-83(43-19-25-49-114)102(148)131-82(42-18-24-48-113)101(147)130-81(41-17-23-47-112)100(146)129-80(99(117)145)40-16-22-46-111/h2-15,28-39,80-91H,16-27,40-68,111-116H2,1H3,(H2,117,145)(H,118,137)(H,119,138)(H,120,139)(H,121,140)(H,122,149)(H,123,150)(H,124,151)(H,125,142)(H,126,143)(H,127,141)(H,128,144)(H,129,146)(H,130,147)(H,131,148)(H,132,152)/t80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 2158.59 g/mol, XLogP of -3.74, 62 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-[[2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[2-[[(2S)-1-[(3S)-3-[[2-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 73350224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).