methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate

C46H57N6O10P — CID 100998105

About methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 100998105) has the molecular formula C46H57N6O10P and a molecular weight of 884.97 g/mol. Its IUPAC name is methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 100998105
• Molecular Formula: C46H57N6O10P
• Molecular Weight: 884.97 g/mol
• Exact Mass: 884.39
• IUPAC Name: methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(Cc1ccc(C[C@H](NC(C)=O)C(=O)NC2(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc3c(O)ccc4ccccc34)CCCCC2)cc1)Oc1ccccc1
• InChI: InChI=1S/C46H57N6O10P/c1-30(44(58)61-3)52-63(60,62-35-14-6-4-7-15-35)29-33-20-18-32(19-21-33)27-38(49-31(2)53)43(57)51-46(24-10-5-11-25-46)45(59)50-39(28-41(47)55)42(56)48-26-12-17-37-36-16-9-8-13-34(36)22-23-40(37)54/h4,6-9,13-16,18-23,30,38-39,54H,5,10-12,17,24-29H2,1-3H3,(H2,47,55)(H,48,56)(H,49,53)(H,50,59)(H,51,57)(H,52,60)/t30-,38-,39-,63?/m0/s1
• InChIKey: IDVOOJKNNCRYIL-YWHZSZKJSA-N
• XLogP: 4.44
• TPSA: 244.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.97
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate (CID 100998105) is methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Cc1ccc(C[C@H](NC(C)=O)C(=O)NC2(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc3c(O)ccc4ccccc34)CCCCC2)cc1)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IDVOOJKNNCRYIL-YWHZSZKJSA-N. The full InChI is InChI=1S/C46H57N6O10P/c1-30(44(58)61-3)52-63(60,62-35-14-6-4-7-15-35)29-33-20-18-32(19-21-33)27-38(49-31(2)53)43(57)51-46(24-10-5-11-25-46)45(59)50-39(28-41(47)55)42(56)48-26-12-17-37-36-16-9-8-13-34(36)22-23-40(37)54/h4,6-9,13-16,18-23,30,38-39,54H,5,10-12,17,24-29H2,1-3H3,(H2,47,55)(H,48,56)(H,49,53)(H,50,59)(H,51,57)(H,52,60)/t30-,38-,39-,63?/m0/s1.

What are the key properties of methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 884.97 g/mol, XLogP of 4.44, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 100998105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).