(7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide

C111H150N22O18 — CID 158985221

About (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide

(7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide (PubChem CID 158985221) has the molecular formula C111H150N22O18 and a molecular weight of 2080.56 g/mol. Its IUPAC name is (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide.

Molecular Properties

• Compound Name: (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide
• PubChem CID: 158985221
• Molecular Formula: C111H150N22O18
• Molecular Weight: 2080.56 g/mol
• Exact Mass: 2079.15
• IUPAC Name: (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(N)=O)CC1=O
• InChI: InChI=1S/C111H150N22O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-47-93(137)118-54-31-29-43-83(96(113)138)124-100(142)81-66-91(135)82(45-33-56-120-110(114)115)123-108(150)94(69(2)3)132-103(145)85(46-34-57-121-111(116)117)125-104(146)87(60-70-35-20-18-21-36-70)129-101(143)84-44-30-32-55-119-97(139)78-63-79(98(140)122-67-81)65-80(64-78)99(141)128-88(61-71-48-50-73-37-25-27-41-76(73)58-71)105(147)131-90(68-134)107(149)126-86(52-53-92(112)136)102(144)130-89(62-72-49-51-74-38-26-28-42-77(74)59-72)106(148)133-95(109(151)127-84)75-39-22-19-23-40-75/h11-12,18-23,25-28,35-42,48-51,58-59,63-65,69,81-90,94-95,134H,4-10,13-17,24,29-34,43-47,52-57,60-62,66-68H2,1-3H3,(H2,112,136)(H2,113,138)(H,118,137)(H,119,139)(H,122,140)(H,123,150)(H,124,142)(H,125,146)(H,126,149)(H,127,151)(H,128,141)(H,129,143)(H,130,144)(H,131,147)(H,132,145)(H,133,148)(H4,114,115,120)(H4,116,117,121)/b12-11-/t81-,82?,83-,84-,85-,86-,87+,88?,89?,90-,94+,95-/m0/s1
• InChIKey: JPMJYVNHUPXQRR-ZLSWKLFCSA-N
• XLogP: 5.52
• TPSA: 654.68 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide?

The IUPAC name of (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide (CID 158985221) is (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide.

What is the SMILES notation for (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide?

The canonical SMILES for (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide is [H]/N=C(\N)NCCCC1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(N)=O)CC1=O.

What is the InChIKey of (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide?

The InChIKey is JPMJYVNHUPXQRR-ZLSWKLFCSA-N. The full InChI is InChI=1S/C111H150N22O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-47-93(137)118-54-31-29-43-83(96(113)138)124-100(142)81-66-91(135)82(45-33-56-120-110(114)115)123-108(150)94(69(2)3)132-103(145)85(46-34-57-121-111(116)117)125-104(146)87(60-70-35-20-18-21-36-70)129-101(143)84-44-30-32-55-119-97(139)78-63-79(98(140)122-67-81)65-80(64-78)99(141)128-88(61-71-48-50-73-37-25-27-41-76(73)58-71)105(147)131-90(68-134)107(149)126-86(52-53-92(112)136)102(144)130-89(62-72-49-51-74-38-26-28-42-77(74)59-72)106(148)133-95(109(151)127-84)75-39-22-19-23-40-75/h11-12,18-23,25-28,35-42,48-51,58-59,63-65,69,81-90,94-95,134H,4-10,13-17,24,29-34,43-47,52-57,60-62,66-68H2,1-3H3,(H2,112,136)(H2,113,138)(H,118,137)(H,119,139)(H,122,140)(H,123,150)(H,124,142)(H,125,146)(H,126,149)(H,127,151)(H,128,141)(H,129,143)(H,130,144)(H,131,147)(H,132,145)(H,133,148)(H4,114,115,120)(H4,116,117,121)/b12-11-/t81-,82?,83-,84-,85-,86-,87+,88?,89?,90-,94+,95-/m0/s1.

What are the key properties of (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide?

(7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide has a molecular weight of 2080.56 g/mol, XLogP of 5.52, 43 rotatable bonds, 23 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide is sourced from PubChem (CID 158985221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).