(3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide

C25H43N13O10 — CID 25202236

About (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide

(3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide (PubChem CID 25202236) has the molecular formula C25H43N13O10 and a molecular weight of 685.70 g/mol. Its IUPAC name is (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide.

Molecular Properties

• Compound Name: (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide
• PubChem CID: 25202236
• Molecular Formula: C25H43N13O10
• Molecular Weight: 685.70 g/mol
• Exact Mass: 685.33
• IUPAC Name: (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide
• SMILES: NCC[C@@H](O)[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/t10-,11-,12+,14+,15+,16-,18+/m1/s1
• InChIKey: HPWIIERXAFODPP-MYIPQGGFSA-N
• XLogP: -9.23
• TPSA: 392.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.70
LogP ≤ 5	-9.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide?

The IUPAC name of (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide (CID 25202236) is (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide.

What is the SMILES notation for (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide?

The canonical SMILES for (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide is NCC[C@@H](O)[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide?

The InChIKey is HPWIIERXAFODPP-MYIPQGGFSA-N. The full InChI is InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/t10-,11-,12+,14+,15+,16-,18+/m1/s1.

What are the key properties of (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide?

(3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide has a molecular weight of 685.70 g/mol, XLogP of -9.23, 10 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-4-hydroxyhexanamide is sourced from PubChem (CID 25202236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).