2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C62H92N22O20S — CID 90721338

About 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 90721338) has the molecular formula C62H92N22O20S and a molecular weight of 1497.62 g/mol. Its IUPAC name is 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 90721338
• Molecular Formula: C62H92N22O20S
• Molecular Weight: 1497.62 g/mol
• Exact Mass: 1496.66
• IUPAC Name: 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)C(CCCCNC(=O)C(NC(=O)c2ccc(/N=N/Cc3ccccc3S(=O)(=O)O)nc2)C(=O)NCCCC[C@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC2=O)NC1=O
• InChI: InChI=1S/C62H92N22O20S/c1-31(2)47-59(100)77-37(53(94)79-39(25-45(87)88)51(92)72-29-43(85)75-35(55(96)81-47)16-11-23-69-61(63)64)14-7-9-21-67-57(98)49(83-50(91)34-19-20-42(71-27-34)84-74-28-33-13-5-6-18-41(33)105(102,103)104)58(99)68-22-10-8-15-38-54(95)80-40(26-46(89)90)52(93)73-30-44(86)76-36(17-12-24-70-62(65)66)56(97)82-48(32(3)4)60(101)78-38/h5-6,13,18-20,27,31-32,35-40,47-49H,7-12,14-17,21-26,28-30H2,1-4H3,(H,67,98)(H,68,99)(H,72,92)(H,73,93)(H,75,85)(H,76,86)(H,77,100)(H,78,101)(H,79,94)(H,80,95)(H,81,96)(H,82,97)(H,83,91)(H,87,88)(H,89,90)(H4,63,64,69)(H4,65,66,70)(H,102,103,104)/b84-74+/t35-,36-,37-,38?,39-,40-,47+,48+,49?/m1/s1
• InChIKey: LSXNICKTSXIILM-LMTUXEHOSA-N
• XLogP: -6.21
• TPSA: 673.68 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.62
LogP ≤ 5	-6.21
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 90721338) is 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)C(CCCCNC(=O)C(NC(=O)c2ccc(/N=N/Cc3ccccc3S(=O)(=O)O)nc2)C(=O)NCCCC[C@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC2=O)NC1=O.

What is the InChIKey of 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is LSXNICKTSXIILM-LMTUXEHOSA-N. The full InChI is InChI=1S/C62H92N22O20S/c1-31(2)47-59(100)77-37(53(94)79-39(25-45(87)88)51(92)72-29-43(85)75-35(55(96)81-47)16-11-23-69-61(63)64)14-7-9-21-67-57(98)49(83-50(91)34-19-20-42(71-27-34)84-74-28-33-13-5-6-18-41(33)105(102,103)104)58(99)68-22-10-8-15-38-54(95)80-40(26-46(89)90)52(93)73-30-44(86)76-36(17-12-24-70-62(65)66)56(97)82-48(32(3)4)60(101)78-38/h5-6,13,18-20,27,31-32,35-40,47-49H,7-12,14-17,21-26,28-30H2,1-4H3,(H,67,98)(H,68,99)(H,72,92)(H,73,93)(H,75,85)(H,76,86)(H,77,100)(H,78,101)(H,79,94)(H,80,95)(H,81,96)(H,82,97)(H,83,91)(H,87,88)(H,89,90)(H4,63,64,69)(H4,65,66,70)(H,102,103,104)/b84-74+/t35-,36-,37-,38?,39-,40-,47+,48+,49?/m1/s1.

What are the key properties of 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1497.62 g/mol, XLogP of -6.21, 32 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,8R,11S)-14-[4-[[3-[4-[(2R,5R,11R,14S)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxo-2-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]propanoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 90721338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).