(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C52H78N11O16P — CID 127039711

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 127039711) has the molecular formula C52H78N11O16P and a molecular weight of 1144.23 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 127039711
• Molecular Formula: C52H78N11O16P
• Molecular Weight: 1144.23 g/mol
• Exact Mass: 1143.54
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(N)=O
• InChI: InChI=1S/C52H78N11O16P/c1-6-30(4)44(45(55)68)62-50(73)37(25-29(2)3)59-49(72)40(28-43(66)67)60-46(69)35(21-22-42(54)65)57-48(71)39(26-32-13-8-7-9-14-32)61-51(74)41-16-12-24-63(41)52(75)36(15-10-11-23-53)58-47(70)38(56-31(5)64)27-33-17-19-34(20-18-33)79-80(76,77)78/h7-9,13-14,17-20,29-30,35-41,44H,6,10-12,15-16,21-28,53H2,1-5H3,(H2,54,65)(H2,55,68)(H,56,64)(H,57,71)(H,58,70)(H,59,72)(H,60,69)(H,61,74)(H,62,73)(H,66,67)(H2,76,77,78)/t30-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1
• InChIKey: LBRNBFQAWUARFQ-XRCQHSSCSA-N
• XLogP: -1.21
• TPSA: 440.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.23
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 127039711) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is LBRNBFQAWUARFQ-XRCQHSSCSA-N. The full InChI is InChI=1S/C52H78N11O16P/c1-6-30(4)44(45(55)68)62-50(73)37(25-29(2)3)59-49(72)40(28-43(66)67)60-46(69)35(21-22-42(54)65)57-48(71)39(26-32-13-8-7-9-14-32)61-51(74)41-16-12-24-63(41)52(75)36(15-10-11-23-53)58-47(70)38(56-31(5)64)27-33-17-19-34(20-18-33)79-80(76,77)78/h7-9,13-14,17-20,29-30,35-41,44H,6,10-12,15-16,21-28,53H2,1-5H3,(H2,54,65)(H2,55,68)(H,56,64)(H,57,71)(H,58,70)(H,59,72)(H,60,69)(H,61,74)(H,62,73)(H,66,67)(H2,76,77,78)/t30-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1144.23 g/mol, XLogP of -1.21, 34 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 127039711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).