2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid

C70H109N37O17 — CID 176736675

About 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid

2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid (PubChem CID 176736675) has the molecular formula C70H109N37O17 and a molecular weight of 1740.88 g/mol. Its IUPAC name is 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
• PubChem CID: 176736675
• Molecular Formula: C70H109N37O17
• Molecular Weight: 1740.88 g/mol
• Exact Mass: 1739.88
• IUPAC Name: 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
• SMILES: NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccc(-c2cc3nc(c2)Cn2nncc2-c2cccc(n2)CN2CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC2)C3)cc1
• InChI: InChI=1S/C70H109N37O17/c71-58(112)49(10-2-23-84-68(78)96-105(119)120)90-60(114)51(12-4-21-82-66(74)75)92-63(117)54(15-7-25-86-70(80)98-107(123)124)95-62(116)52(13-5-22-83-67(76)77)94-64(118)53(14-6-24-85-69(79)97-106(121)122)93-61(115)50(11-3-20-81-65(72)73)91-59(113)43-18-16-42(17-19-43)44-34-46-38-101-28-32-102(40-56(108)109)30-26-100(27-31-103(33-29-101)41-57(110)111)37-45-8-1-9-48(89-45)55-36-87-99-104(55)39-47(35-44)88-46/h1,8-9,16-19,34-36,49-54H,2-7,10-15,20-33,37-41H2,(H2,71,112)(H,90,114)(H,91,113)(H,92,117)(H,93,115)(H,94,118)(H,95,116)(H,108,109)(H,110,111)(H4,72,73,81)(H4,74,75,82)(H4,76,77,83)(H3,78,84,96)(H3,79,85,97)(H3,80,86,98)/t49-,50+,51+,52+,53-,54-/m0/s1
• InChIKey: OJHGNZOODJNYBZ-GVOGHZJKSA-N
• XLogP: -8.35
• TPSA: 835.59 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.88
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?

The IUPAC name of 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid (CID 176736675) is 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid.

What is the SMILES notation for 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?

The canonical SMILES for 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid is NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccc(-c2cc3nc(c2)Cn2nncc2-c2cccc(n2)CN2CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC2)C3)cc1.

What is the InChIKey of 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?

The InChIKey is OJHGNZOODJNYBZ-GVOGHZJKSA-N. The full InChI is InChI=1S/C70H109N37O17/c71-58(112)49(10-2-23-84-68(78)96-105(119)120)90-60(114)51(12-4-21-82-66(74)75)92-63(117)54(15-7-25-86-70(80)98-107(123)124)95-62(116)52(13-5-22-83-67(76)77)94-64(118)53(14-6-24-85-69(79)97-106(121)122)93-61(115)50(11-3-20-81-65(72)73)91-59(113)43-18-16-42(17-19-43)44-34-46-38-101-28-32-102(40-56(108)109)30-26-100(27-31-103(33-29-101)41-57(110)111)37-45-8-1-9-48(89-45)55-36-87-99-104(55)39-47(35-44)88-46/h1,8-9,16-19,34-36,49-54H,2-7,10-15,20-33,37-41H2,(H2,71,112)(H,90,114)(H,91,113)(H,92,117)(H,93,115)(H,94,118)(H,95,116)(H,108,109)(H,110,111)(H4,72,73,81)(H4,74,75,82)(H4,76,77,83)(H3,78,84,96)(H3,79,85,97)(H3,80,86,98)/t49-,50+,51+,52+,53-,54-/m0/s1.

What are the key properties of 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid?

2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid has a molecular weight of 1740.88 g/mol, XLogP of -8.35, 45 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid is sourced from PubChem (CID 176736675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).