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

C104H143N23O17 — CID 73354723

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

(3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 73354723) has the molecular formula C104H143N23O17 and a molecular weight of 1987.43 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 73354723
• Molecular Formula: C104H143N23O17
• Molecular Weight: 1987.43 g/mol
• Exact Mass: 1986.10
• IUPAC Name: (3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]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)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=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/C104H143N23O17/c1-66(128)112-58-89(129)118-83(52-67-28-4-2-5-29-67)103(143)125-63-74-37-13-9-33-70(74)55-86(125)98(138)113-59-90(130)116-81(44-20-26-50-109)101(141)124-62-73-36-12-8-32-69(73)54-85(124)97(137)115-61-92(132)119-84(53-68-30-6-3-7-31-68)104(144)126-64-75-38-14-10-34-71(75)56-87(126)99(139)114-60-91(131)117-82(45-21-27-51-110)102(142)127-65-76-39-15-11-35-72(76)57-88(127)100(140)123-80(43-19-25-49-108)96(136)122-79(42-18-24-48-107)95(135)121-78(41-17-23-47-106)94(134)120-77(93(111)133)40-16-22-46-105/h2-15,28-39,77-88H,16-27,40-65,105-110H2,1H3,(H2,111,133)(H,112,128)(H,113,138)(H,114,139)(H,115,137)(H,116,130)(H,117,131)(H,118,129)(H,119,132)(H,120,134)(H,121,135)(H,122,136)(H,123,140)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1
• InChIKey: MBAQHPNNZSHQAC-VMMBZCSBSA-N
• XLogP: -1.09
• TPSA: 629.65 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 56
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.43
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of (3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 73354723) is (3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

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

The InChIKey is MBAQHPNNZSHQAC-VMMBZCSBSA-N. The full InChI is InChI=1S/C104H143N23O17/c1-66(128)112-58-89(129)118-83(52-67-28-4-2-5-29-67)103(143)125-63-74-37-13-9-33-70(74)55-86(125)98(138)113-59-90(130)116-81(44-20-26-50-109)101(141)124-62-73-36-12-8-32-69(73)54-85(124)97(137)115-61-92(132)119-84(53-68-30-6-3-7-31-68)104(144)126-64-75-38-14-10-34-71(75)56-87(126)99(139)114-60-91(131)117-82(45-21-27-51-110)102(142)127-65-76-39-15-11-35-72(76)57-88(127)100(140)123-80(43-19-25-49-108)96(136)122-79(42-18-24-48-107)95(135)121-78(41-17-23-47-106)94(134)120-77(93(111)133)40-16-22-46-105/h2-15,28-39,77-88H,16-27,40-65,105-110H2,1H3,(H2,111,133)(H,112,128)(H,113,138)(H,114,139)(H,115,137)(H,116,130)(H,117,131)(H,118,129)(H,119,132)(H,120,134)(H,121,135)(H,122,136)(H,123,140)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1.

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

(3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1987.43 g/mol, XLogP of -1.09, 56 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 73354723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).