(2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide

C37H45N7O7 — CID 101153506

About (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide

(2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide (PubChem CID 101153506) has the molecular formula C37H45N7O7 and a molecular weight of 699.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide
• PubChem CID: 101153506
• Molecular Formula: C37H45N7O7
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.34
• IUPAC Name: (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc([N+](=O)[O-])cc2)CCNC1=O
• InChI: InChI=1S/C37H45N7O7/c1-22(2)18-30-34(46)39-16-15-29(40-33(45)28(38)20-23-10-13-27(14-11-23)44(50)51)37(49)43-17-5-8-32(43)36(48)42-31(35(47)41-30)21-24-9-12-25-6-3-4-7-26(25)19-24/h3-4,6-7,9-14,19,22,28-32H,5,8,15-18,20-21,38H2,1-2H3,(H,39,46)(H,40,45)(H,41,47)(H,42,48)/t28-,29+,30-,31-,32+/m0/s1
• InChIKey: BXRCGQQRLRPWTQ-AXJWHHPRSA-N
• XLogP: 1.87
• TPSA: 205.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide (CID 101153506) is (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc([N+](=O)[O-])cc2)CCNC1=O.

What is the InChIKey of (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide?

The InChIKey is BXRCGQQRLRPWTQ-AXJWHHPRSA-N. The full InChI is InChI=1S/C37H45N7O7/c1-22(2)18-30-34(46)39-16-15-29(40-33(45)28(38)20-23-10-13-27(14-11-23)44(50)51)37(49)43-17-5-8-32(43)36(48)42-31(35(47)41-30)21-24-9-12-25-6-3-4-7-26(25)19-24/h3-4,6-7,9-14,19,22,28-32H,5,8,15-18,20-21,38H2,1-2H3,(H,39,46)(H,40,45)(H,41,47)(H,42,48)/t28-,29+,30-,31-,32+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide?

(2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide has a molecular weight of 699.81 g/mol, XLogP of 1.87, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 101153506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).