methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate

C116H135N13O18S2 — CID 174354800

About methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate

methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate (PubChem CID 174354800) has the molecular formula C116H135N13O18S2 and a molecular weight of 2063.56 g/mol. Its IUPAC name is methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate
• PubChem CID: 174354800
• Molecular Formula: C116H135N13O18S2
• Molecular Weight: 2063.56 g/mol
• Exact Mass: 2061.95
• IUPAC Name: methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate
• SMILES: [H]/N=C(/NCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CCCSC[C@H](NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)C(=O)OC)C(O)OCC=C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
• InChI: InChI=1S/C116H135N13O18S2/c1-13-66-144-110(139)96(122-104(133)93(120-77(6)130)60-39-65-118-111(117)129-149(141,142)103-74(3)73(2)102-90(75(103)4)69-114(10,11)147-102)61-40-67-148-72-98(109(138)143-12)124-105(134)95(63-64-100(132)128-116(82-47-26-17-27-48-82,83-49-28-18-29-50-83)84-51-30-19-31-52-84)121-107(136)97(68-78-70-119-92-58-37-36-53-85(78)92)123-108(137)101(76(5)146-113(7,8)9)126-106(135)94(125-112(140)145-71-91-88-56-34-32-54-86(88)87-55-33-35-57-89(87)91)59-38-62-99(131)127-115(79-41-20-14-21-42-79,80-43-22-15-23-44-80)81-45-24-16-25-46-81/h13-37,41-58,70,76,91,93-98,101,110,119,139H,1,38-40,59-69,71-72H2,2-12H3,(H,120,130)(H,121,136)(H,122,133)(H,123,137)(H,124,134)(H,125,140)(H,126,135)(H,127,131)(H,128,132)(H3,117,118,129)/t76-,93-,94+,95+,96+,97+,98+,101+,110?/m1/s1
• InChIKey: MPQMMVJVQSBPMT-RZXBBMRLSA-N
• XLogP: 14.05
• TPSA: 443.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2063.56
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate (CID 174354800) is methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate is [H]/N=C(/NCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CCCSC[C@H](NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)C(=O)OC)C(O)OCC=C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.

What is the InChIKey of methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?

The InChIKey is MPQMMVJVQSBPMT-RZXBBMRLSA-N. The full InChI is InChI=1S/C116H135N13O18S2/c1-13-66-144-110(139)96(122-104(133)93(120-77(6)130)60-39-65-118-111(117)129-149(141,142)103-74(3)73(2)102-90(75(103)4)69-114(10,11)147-102)61-40-67-148-72-98(109(138)143-12)124-105(134)95(63-64-100(132)128-116(82-47-26-17-27-48-82,83-49-28-18-29-50-83)84-51-30-19-31-52-84)121-107(136)97(68-78-70-119-92-58-37-36-53-85(78)92)123-108(137)101(76(5)146-113(7,8)9)126-106(135)94(125-112(140)145-71-91-88-56-34-32-54-86(88)87-55-33-35-57-89(87)91)59-38-62-99(131)127-115(79-41-20-14-21-42-79,80-43-22-15-23-44-80)81-45-24-16-25-46-81/h13-37,41-58,70,76,91,93-98,101,110,119,139H,1,38-40,59-69,71-72H2,2-12H3,(H,120,130)(H,121,136)(H,122,133)(H,123,137)(H,124,134)(H,125,140)(H,126,135)(H,127,131)(H,128,132)(H3,117,118,129)/t76-,93-,94+,95+,96+,97+,98+,101+,110?/m1/s1.

What are the key properties of methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?

methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate has a molecular weight of 2063.56 g/mol, XLogP of 14.05, 50 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[(4S)-4-[[(2R)-2-acetamido-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-5-hydroxy-5-prop-2-enoxypentyl]sulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-(tritylamino)hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate is sourced from PubChem (CID 174354800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).