1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea

C31H40N12O7 — CID 89161354

About 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea

1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea (PubChem CID 89161354) has the molecular formula C31H40N12O7 and a molecular weight of 692.74 g/mol. Its IUPAC name is 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea
• PubChem CID: 89161354
• Molecular Formula: C31H40N12O7
• Molecular Weight: 692.74 g/mol
• Exact Mass: 692.31
• IUPAC Name: 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea
• SMILES: NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2cccc(-c3ccccc3)c2)NC1=O
• InChI: InChI=1S/C31H40N12O7/c32-12-21-26(46)40-22(14-37-31(50)38-18-8-4-7-17(11-18)16-5-2-1-3-6-16)27(47)43-24(20-9-10-35-30(34)42-20)29(49)36-13-19(33)25(45)41-23(15-44)28(48)39-21/h1-8,11,14,19-21,23-24,44H,9-10,12-13,15,32-33H2,(H,36,49)(H,39,48)(H,40,46)(H,41,45)(H,43,47)(H3,34,35,42)(H2,37,38,50)/b22-14-/t19?,20?,21-,23-,24-/m0/s1
• InChIKey: CRRKGCJVZCHLKI-LVVOQQOGSA-N
• XLogP: -4.03
• TPSA: 309.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.74
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea?

The IUPAC name of 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea (CID 89161354) is 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea.

What is the SMILES notation for 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea?

The canonical SMILES for 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea is NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2cccc(-c3ccccc3)c2)NC1=O.

What is the InChIKey of 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea?

The InChIKey is CRRKGCJVZCHLKI-LVVOQQOGSA-N. The full InChI is InChI=1S/C31H40N12O7/c32-12-21-26(46)40-22(14-37-31(50)38-18-8-4-7-17(11-18)16-5-2-1-3-6-16)27(47)43-24(20-9-10-35-30(34)42-20)29(49)36-13-19(33)25(45)41-23(15-44)28(48)39-21/h1-8,11,14,19-21,23-24,44H,9-10,12-13,15,32-33H2,(H,36,49)(H,39,48)(H,40,46)(H,41,45)(H,43,47)(H3,34,35,42)(H2,37,38,50)/b22-14-/t19?,20?,21-,23-,24-/m0/s1.

What are the key properties of 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea?

1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea has a molecular weight of 692.74 g/mol, XLogP of -4.03, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[(3S,9S,12S)-15-amino-9-(aminomethyl)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]-3-(3-phenylphenyl)urea is sourced from PubChem (CID 89161354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).