(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide

C113H138N28O21 — CID 164609692

About (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 164609692) has the molecular formula C113H138N28O21 and a molecular weight of 2224.52 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 164609692
• Molecular Formula: C113H138N28O21
• Molecular Weight: 2224.52 g/mol
• Exact Mass: 2223.06
• IUPAC Name: (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(/N)NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C113H138N28O21/c1-63-94(146)128-79(32-17-47-123-111(116)117)98(150)129-80(33-18-48-124-112(118)119)101(153)138-88(110(162)141-50-20-35-90(141)108(160)131-81(34-19-49-125-113(120)121)100(152)136-85(55-65-23-7-3-8-24-65)104(156)133-83(93(115)145)53-66-38-42-77(143)43-39-66)61-126-96(148)75-58-74-59-76(60-75)97(149)134-86(56-67-36-40-69-25-11-13-29-72(69)51-67)105(157)139-89(62-142)107(159)130-82(44-45-91(114)144)102(154)137-87(57-68-37-41-70-26-12-14-30-73(70)52-68)106(158)140-92(71-27-9-4-10-28-71)109(161)132-78(31-15-16-46-122-95(74)147)99(151)135-84(103(155)127-63)54-64-21-5-2-6-22-64/h2-14,21-30,36-43,51-52,58-60,63,78-90,92,142-143H,15-20,31-35,44-50,53-57,61-62H2,1H3,(H2,114,144)(H2,115,145)(H,122,147)(H,126,148)(H,127,155)(H,128,146)(H,129,150)(H,130,159)(H,131,160)(H,132,161)(H,133,156)(H,134,149)(H,135,151)(H,136,152)(H,137,154)(H,138,153)(H,139,157)(H,140,158)(H4,116,117,123)(H4,118,119,124)(H4,120,121,125)/t63-,78-,79+,80-,81+,82-,83+,84+,85+,86+,87+,88-,89-,90+,92-/m0/s1
• InChIKey: JVFOLWOJENBZMK-PBASLDPZSA-N
• XLogP: -2.11
• TPSA: 798.25 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.52
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	24

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)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide (CID 164609692) is (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide is [H]/N=C(/N)NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is JVFOLWOJENBZMK-PBASLDPZSA-N. The full InChI is InChI=1S/C113H138N28O21/c1-63-94(146)128-79(32-17-47-123-111(116)117)98(150)129-80(33-18-48-124-112(118)119)101(153)138-88(110(162)141-50-20-35-90(141)108(160)131-81(34-19-49-125-113(120)121)100(152)136-85(55-65-23-7-3-8-24-65)104(156)133-83(93(115)145)53-66-38-42-77(143)43-39-66)61-126-96(148)75-58-74-59-76(60-75)97(149)134-86(56-67-36-40-69-25-11-13-29-72(69)51-67)105(157)139-89(62-142)107(159)130-82(44-45-91(114)144)102(154)137-87(57-68-37-41-70-26-12-14-30-73(70)52-68)106(158)140-92(71-27-9-4-10-28-71)109(161)132-78(31-15-16-46-122-95(74)147)99(151)135-84(103(155)127-63)54-64-21-5-2-6-22-64/h2-14,21-30,36-43,51-52,58-60,63,78-90,92,142-143H,15-20,31-35,44-50,53-57,61-62H2,1H3,(H2,114,144)(H2,115,145)(H,122,147)(H,126,148)(H,127,155)(H,128,146)(H,129,150)(H,130,159)(H,131,160)(H,132,161)(H,133,156)(H,134,149)(H,135,151)(H,136,152)(H,137,154)(H,138,153)(H,139,157)(H,140,158)(H4,116,117,123)(H4,118,119,124)(H4,120,121,125)/t63-,78-,79+,80-,81+,82-,83+,84+,85+,86+,87+,88-,89-,90+,92-/m0/s1.

What are the key properties of (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 2224.52 g/mol, XLogP of -2.11, 35 rotatable bonds, 29 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-31-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-16-methyl-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164609692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).