[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate

C47H72N11O17P — CID 155289304

About [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate

[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate (PubChem CID 155289304) has the molecular formula C47H72N11O17P and a molecular weight of 1094.13 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate
• PubChem CID: 155289304
• Molecular Formula: C47H72N11O17P
• Molecular Weight: 1094.13 g/mol
• Exact Mass: 1093.48
• IUPAC Name: [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C47H72N11O17P/c1-25(2)20-32(46(70)58-19-7-10-37(58)47(71)57-18-6-8-35(57)43(67)51-29(22-59)21-28-11-13-30(61)14-12-28)53-42(66)34(24-75-76(72,73)74)55-39(63)27(4)50-41(65)33(23-60)54-40(64)31(15-16-38(49)62)52-44(68)36-9-5-17-56(36)45(69)26(3)48/h11-14,22,25-27,29,31-37,60-61H,5-10,15-21,23-24,48H2,1-4H3,(H2,49,62)(H,50,65)(H,51,67)(H,52,68)(H,53,66)(H,54,64)(H,55,63)(H2,72,73,74)/t26-,27-,29-,31-,32-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: QSERSPLXXDZFFQ-OAFMPTFDSA-N
• XLogP: -4.20
• TPSA: 428.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.13
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate (CID 155289304) is [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccc(O)cc1.

What is the InChIKey of [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

The InChIKey is QSERSPLXXDZFFQ-OAFMPTFDSA-N. The full InChI is InChI=1S/C47H72N11O17P/c1-25(2)20-32(46(70)58-19-7-10-37(58)47(71)57-18-6-8-35(57)43(67)51-29(22-59)21-28-11-13-30(61)14-12-28)53-42(66)34(24-75-76(72,73)74)55-39(63)27(4)50-41(65)33(23-60)54-40(64)31(15-16-38(49)62)52-44(68)36-9-5-17-56(36)45(69)26(3)48/h11-14,22,25-27,29,31-37,60-61H,5-10,15-21,23-24,48H2,1-4H3,(H2,49,62)(H,50,65)(H,51,67)(H,52,68)(H,53,66)(H,54,64)(H,55,63)(H2,72,73,74)/t26-,27-,29-,31-,32-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate?

[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate has a molecular weight of 1094.13 g/mol, XLogP of -4.20, 27 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 155289304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).