(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C76H123N17O19S2 — CID 90463838

About (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 90463838) has the molecular formula C76H123N17O19S2 and a molecular weight of 1643.05 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 90463838
• Molecular Formula: C76H123N17O19S2
• Molecular Weight: 1643.05 g/mol
• Exact Mass: 1641.86
• IUPAC Name: (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CCC(C)[C@@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)NC(=O)[C@@H](Cc1cnnn1CCCC[C@@H](N)C(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C76H123N17O19S2/c1-21-41(4)57(66(98)88-56(40(2)3)65(97)86-54(68(101)102)29-22-24-32-82-71(103)111-73(11,12)13)89-63(95)53(31-27-34-81-70(79)91-114(107,108)61-45(8)43(6)50-38-76(19,20)110-59(50)47(61)10)84-62(94)52(30-26-33-80-69(78)90-113(105,106)60-44(7)42(5)49-37-75(17,18)109-58(49)46(60)9)85-64(96)55(87-72(104)112-74(14,15)16)36-48-39-83-92-93(48)35-25-23-28-51(77)67(99)100/h39-41,51-57H,21-38,77H2,1-20H3,(H,82,103)(H,84,94)(H,85,96)(H,86,97)(H,87,104)(H,88,98)(H,89,95)(H,99,100)(H,101,102)(H3,78,80,90)(H3,79,81,91)/t41?,51-,52-,53-,54-,55-,56?,57-/m1/s1
• InChIKey: SKAYDGBBOOBPIE-AKSBOQKMSA-N
• XLogP: 4.63
• TPSA: 541.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 90463838) is (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCC(C)[C@@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)NC(=O)[C@@H](Cc1cnnn1CCCC[C@@H](N)C(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is SKAYDGBBOOBPIE-AKSBOQKMSA-N. The full InChI is InChI=1S/C76H123N17O19S2/c1-21-41(4)57(66(98)88-56(40(2)3)65(97)86-54(68(101)102)29-22-24-32-82-71(103)111-73(11,12)13)89-63(95)53(31-27-34-81-70(79)91-114(107,108)61-45(8)43(6)50-38-76(19,20)110-59(50)47(61)10)84-62(94)52(30-26-33-80-69(78)90-113(105,106)60-44(7)42(5)49-37-75(17,18)109-58(49)46(60)9)85-64(96)55(87-72(104)112-74(14,15)16)36-48-39-83-92-93(48)35-25-23-28-51(77)67(99)100/h39-41,51-57H,21-38,77H2,1-20H3,(H,82,103)(H,84,94)(H,85,96)(H,86,97)(H,87,104)(H,88,98)(H,89,95)(H,99,100)(H,101,102)(H3,78,80,90)(H3,79,81,91)/t41?,51-,52-,53-,54-,55-,56?,57-/m1/s1.

What are the key properties of (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 1643.05 g/mol, XLogP of 4.63, 40 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-[3-[(5R)-5-amino-5-carboxypentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 90463838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).