(4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid

C60H95N10O19P3S3 — CID 167166777

About (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 167166777) has the molecular formula C60H95N10O19P3S3 and a molecular weight of 1449.59 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 167166777
• Molecular Formula: C60H95N10O19P3S3
• Molecular Weight: 1449.59 g/mol
• Exact Mass: 1448.51
• IUPAC Name: (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CSCc1cc(CSCCNC(=O)CCP(=O)(O)CN2CCN(CP(=O)(O)CO)CCN(CP(=O)(O)CO)CC2)cc(CSCCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(N)=O)c1)C(=O)O
• InChI: InChI=1S/C60H95N10O19P3S3/c1-3-42(2)56(78)63-47(13-14-54(75)76)57(79)64-48(32-43-9-5-4-6-10-43)58(80)65-49(60(82)83)36-95-35-46-30-44(33-93-27-16-53(74)69-18-8-12-51(69)59(81)70-19-7-11-50(70)55(61)77)29-45(31-46)34-94-28-17-62-52(73)15-26-90(84,85)37-66-20-22-67(38-91(86,87)40-71)24-25-68(23-21-66)39-92(88,89)41-72/h4-6,9-10,29-31,42,47-51,71-72H,3,7-8,11-28,32-41H2,1-2H3,(H2,61,77)(H,62,73)(H,63,78)(H,64,79)(H,65,80)(H,75,76)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/t42-,47-,48-,49?,50-,51-/m0/s1
• InChIKey: ZHDLVBVJXYRRFF-RISPUZQPSA-N
• XLogP: 1.95
• TPSA: 436.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.59
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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 (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid (CID 167166777) is (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CSCc1cc(CSCCNC(=O)CCP(=O)(O)CN2CCN(CP(=O)(O)CO)CCN(CP(=O)(O)CO)CC2)cc(CSCCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(N)=O)c1)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZHDLVBVJXYRRFF-RISPUZQPSA-N. The full InChI is InChI=1S/C60H95N10O19P3S3/c1-3-42(2)56(78)63-47(13-14-54(75)76)57(79)64-48(32-43-9-5-4-6-10-43)58(80)65-49(60(82)83)36-95-35-46-30-44(33-93-27-16-53(74)69-18-8-12-51(69)59(81)70-19-7-11-50(70)55(61)77)29-45(31-46)34-94-28-17-62-52(73)15-26-90(84,85)37-66-20-22-67(38-91(86,87)40-71)24-25-68(23-21-66)39-92(88,89)41-72/h4-6,9-10,29-31,42,47-51,71-72H,3,7-8,11-28,32-41H2,1-2H3,(H2,61,77)(H,62,73)(H,63,78)(H,64,79)(H,65,80)(H,75,76)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/t42-,47-,48-,49?,50-,51-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1449.59 g/mol, XLogP of 1.95, 40 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[2-[[3-[2-[3-[[4,7-bis[[hydroxy(hydroxymethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethylsulfanylmethyl]-5-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167166777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).