[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate

C26H48N9O11P — CID 131955161

About [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate

[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate (PubChem CID 131955161) has the molecular formula C26H48N9O11P and a molecular weight of 693.70 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate
• PubChem CID: 131955161
• Molecular Formula: C26H48N9O11P
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.32
• IUPAC Name: [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O
• InChI: InChI=1S/C26H48N9O11P/c1-14(2)10-18(32-23(40)19(12-37)33-21(38)17(27)7-4-8-30-26(28)29)22(39)34-20(13-46-47(43,44)45)24(41)31-15(3)25(42)35-9-5-6-16(35)11-36/h11,14-20,37H,4-10,12-13,27H2,1-3H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)(H4,28,29,30)(H2,43,44,45)/t15-,16-,17-,18-,19-,20-/m0/s1
• InChIKey: WRSYFGCMYSWJQO-RABCQHRBSA-N
• XLogP: -4.34
• TPSA: 331.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.70
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate (CID 131955161) is [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O.

What is the InChIKey of [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

The InChIKey is WRSYFGCMYSWJQO-RABCQHRBSA-N. The full InChI is InChI=1S/C26H48N9O11P/c1-14(2)10-18(32-23(40)19(12-37)33-21(38)17(27)7-4-8-30-26(28)29)22(39)34-20(13-46-47(43,44)45)24(41)31-15(3)25(42)35-9-5-6-16(35)11-36/h11,14-20,37H,4-10,12-13,27H2,1-3H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)(H4,28,29,30)(H2,43,44,45)/t15-,16-,17-,18-,19-,20-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate has a molecular weight of 693.70 g/mol, XLogP of -4.34, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 131955161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).