(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide

C103H138N32O20 — CID 164623077

About (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide

(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide (PubChem CID 164623077) has the molecular formula C103H138N32O20 and a molecular weight of 2144.44 g/mol. Its IUPAC name is (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide.

Molecular Properties

• Compound Name: (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide
• PubChem CID: 164623077
• Molecular Formula: C103H138N32O20
• Molecular Weight: 2144.44 g/mol
• Exact Mass: 2143.08
• IUPAC Name: (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C)C(N)=O)NC1=O
• InChI: InChI=1S/C103H138N32O20/c1-55(82(106)138)121-87(143)70(30-16-40-116-100(107)108)124-90(146)72(32-18-42-118-102(111)112)125-88(144)69(29-15-38-104)127-97(153)78-53-120-85(141)66-49-65-50-67(51-66)86(142)129-75(47-58-34-36-60-22-9-11-26-63(60)44-58)94(150)134-79(54-136)98(154)132-77(52-80(105)137)95(151)131-76(48-59-35-37-61-23-10-12-27-64(61)45-59)96(152)135-81(62-24-7-4-8-25-62)99(155)128-68(28-13-14-39-115-84(65)140)91(147)130-74(46-57-20-5-3-6-21-57)93(149)122-56(2)83(139)123-71(31-17-41-117-101(109)110)89(145)126-73(92(148)133-78)33-19-43-119-103(113)114/h3-12,20-27,34-37,44-45,49-51,55-56,68-79,81,136H,13-19,28-33,38-43,46-48,52-54,104H2,1-2H3,(H2,105,137)(H2,106,138)(H,115,140)(H,120,141)(H,121,143)(H,122,149)(H,123,139)(H,124,146)(H,125,144)(H,126,145)(H,127,153)(H,128,155)(H,129,142)(H,130,147)(H,131,151)(H,132,154)(H,133,148)(H,134,150)(H,135,152)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t55-,56+,68+,69+,70-,71-,72-,73+,74-,75-,76-,77+,78+,79+,81+/m1/s1
• InChIKey: MXSOBKKFUKIPFM-LBIJLOKYSA-N
• XLogP: -6.18
• TPSA: 874.73 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2144.44
LogP ≤ 5	-6.18
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	25

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 (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide?

The IUPAC name of (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide (CID 164623077) is (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide.

What is the SMILES notation for (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide?

The canonical SMILES for (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C)C(N)=O)NC1=O.

What is the InChIKey of (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide?

The InChIKey is MXSOBKKFUKIPFM-LBIJLOKYSA-N. The full InChI is InChI=1S/C103H138N32O20/c1-55(82(106)138)121-87(143)70(30-16-40-116-100(107)108)124-90(146)72(32-18-42-118-102(111)112)125-88(144)69(29-15-38-104)127-97(153)78-53-120-85(141)66-49-65-50-67(51-66)86(142)129-75(47-58-34-36-60-22-9-11-26-63(60)44-58)94(150)134-79(54-136)98(154)132-77(52-80(105)137)95(151)131-76(48-59-35-37-61-23-10-12-27-64(61)45-59)96(152)135-81(62-24-7-4-8-25-62)99(155)128-68(28-13-14-39-115-84(65)140)91(147)130-74(46-57-20-5-3-6-21-57)93(149)122-56(2)83(139)123-71(31-17-41-117-101(109)110)89(145)126-73(92(148)133-78)33-19-43-119-103(113)114/h3-12,20-27,34-37,44-45,49-51,55-56,68-79,81,136H,13-19,28-33,38-43,46-48,52-54,104H2,1-2H3,(H2,105,137)(H2,106,138)(H,115,140)(H,120,141)(H,121,143)(H,122,149)(H,123,139)(H,124,146)(H,125,144)(H,126,145)(H,127,153)(H,128,155)(H,129,142)(H,130,147)(H,131,151)(H,132,154)(H,133,148)(H,134,150)(H,135,152)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t55-,56+,68+,69+,70-,71-,72-,73+,74-,75-,76-,77+,78+,79+,81+/m1/s1.

What are the key properties of (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide?

(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide has a molecular weight of 2144.44 g/mol, XLogP of -6.18, 38 rotatable bonds, 33 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-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-carboxamide is sourced from PubChem (CID 164623077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).