(2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide

C42H60N10O9 — CID 135134662

About (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide

(2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide (PubChem CID 135134662) has the molecular formula C42H60N10O9 and a molecular weight of 849.00 g/mol. Its IUPAC name is (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide
• PubChem CID: 135134662
• Molecular Formula: C42H60N10O9
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.45
• IUPAC Name: (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide
• SMILES: CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N(C[C@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)N(C(=O)CN)[C@H]1C
• InChI: InChI=1S/C42H60N10O9/c1-3-4-5-11-17-44-37(56)32(20-27-23-45-30-15-10-9-14-29(27)30)47-41(59)46-31(19-26-12-7-6-8-13-26)38(57)49-36-25(2)52(35(55)22-43)51(39(36)58)24-28-21-33(53)40(61-28)50-18-16-34(54)48-42(50)60/h9-10,14-16,18,23,25-26,28,31-33,36,40,45,53H,3-8,11-13,17,19-22,24,43H2,1-2H3,(H,44,56)(H,49,57)(H2,46,47,59)(H,48,54,60)/t25-,28+,31-,32-,33+,36-,40+/m0/s1
• InChIKey: HZFIYDYSPDLWNY-XWLOSNAYSA-N
• XLogP: 1.03
• TPSA: 266.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide?

The IUPAC name of (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide (CID 135134662) is (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide.

What is the SMILES notation for (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide?

The canonical SMILES for (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide is CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N(C[C@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)N(C(=O)CN)[C@H]1C.

What is the InChIKey of (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide?

The InChIKey is HZFIYDYSPDLWNY-XWLOSNAYSA-N. The full InChI is InChI=1S/C42H60N10O9/c1-3-4-5-11-17-44-37(56)32(20-27-23-45-30-15-10-9-14-29(27)30)47-41(59)46-31(19-26-12-7-6-8-13-26)38(57)49-36-25(2)52(35(55)22-43)51(39(36)58)24-28-21-33(53)40(61-28)50-18-16-34(54)48-42(50)60/h9-10,14-16,18,23,25-26,28,31-33,36,40,45,53H,3-8,11-13,17,19-22,24,43H2,1-2H3,(H,44,56)(H,49,57)(H2,46,47,59)(H,48,54,60)/t25-,28+,31-,32-,33+,36-,40+/m0/s1.

What are the key properties of (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide?

(2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide has a molecular weight of 849.00 g/mol, XLogP of 1.03, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,5S)-1-(2-aminoacetyl)-2-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl]-5-methyl-3-oxopyrazolidin-4-yl]-3-cyclohexyl-2-[[(2S)-1-(hexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoylamino]propanamide is sourced from PubChem (CID 135134662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).