(2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide

C67H116N20O13 — CID 156679217

About (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide

(2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide (PubChem CID 156679217) has the molecular formula C67H116N20O13 and a molecular weight of 1409.79 g/mol. Its IUPAC name is (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide
• PubChem CID: 156679217
• Molecular Formula: C67H116N20O13
• Molecular Weight: 1409.79 g/mol
• Exact Mass: 1408.90
• IUPAC Name: (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide
• SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC
• InChI: InChI=1S/C67H116N20O13/c1-11-36(5)48(83-57(92)46(74-10)34-41-24-17-15-18-25-41)59(94)79-43(28-21-31-75-65(68)69)54(89)78-44(29-22-32-76-66(70)71)55(90)82-50(38(7)13-3)61(96)84-49(37(6)12-2)60(95)81-47(35-88)58(93)86-52-40(9)100-64(99)51(39(8)14-4)85-63(98)53(42-26-19-16-20-27-42)87-56(91)45(80-62(52)97)30-23-33-77-67(72)73/h15,17-18,24-25,36-40,42-53,74,88H,11-14,16,19-23,26-35H2,1-10H3,(H,78,89)(H,79,94)(H,80,97)(H,81,95)(H,82,90)(H,83,92)(H,84,96)(H,85,98)(H,86,93)(H,87,91)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t36-,37-,38+,39-,40-,43-,44+,45-,46+,47-,48-,49-,50+,51-,52+,53-/m0/s1
• InChIKey: UBLKYXVRMGEIBR-XIDWBPHYSA-N
• XLogP: -2.47
• TPSA: 542.76 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.79
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

The IUPAC name of (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide (CID 156679217) is (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

The canonical SMILES for (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide is CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC.

What is the InChIKey of (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

The InChIKey is UBLKYXVRMGEIBR-XIDWBPHYSA-N. The full InChI is InChI=1S/C67H116N20O13/c1-11-36(5)48(83-57(92)46(74-10)34-41-24-17-15-18-25-41)59(94)79-43(28-21-31-75-65(68)69)54(89)78-44(29-22-32-76-66(70)71)55(90)82-50(38(7)13-3)61(96)84-49(37(6)12-2)60(95)81-47(35-88)58(93)86-52-40(9)100-64(99)51(39(8)14-4)85-63(98)53(42-26-19-16-20-27-42)87-56(91)45(80-62(52)97)30-23-33-77-67(72)73/h15,17-18,24-25,36-40,42-53,74,88H,11-14,16,19-23,26-35H2,1-10H3,(H,78,89)(H,79,94)(H,80,97)(H,81,95)(H,82,90)(H,83,92)(H,84,96)(H,85,98)(H,86,93)(H,87,91)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t36-,37-,38+,39-,40-,43-,44+,45-,46+,47-,48-,49-,50+,51-,52+,53-/m0/s1.

What are the key properties of (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

(2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide has a molecular weight of 1409.79 g/mol, XLogP of -2.47, 39 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-cyclohexyl-9-[3-(diaminomethylideneamino)propyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 156679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).