[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C60H72N14O20 — CID 75412330

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 75412330) has the molecular formula C60H72N14O20 and a molecular weight of 1309.31 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 75412330
• Molecular Formula: C60H72N14O20
• Molecular Weight: 1309.31 g/mol
• Exact Mass: 1308.50
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](NC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C60H72N14O20/c1-35(2)51(55(81)67-45(7-5-27-63-57(61)83)53(79)65-39-13-9-37(10-14-39)33-91-59(85)93-43-21-17-41(18-22-43)73(87)88)69-47(75)31-71(29-30-72-49(77)25-26-50(72)78)32-48(76)70-52(36(3)4)56(82)68-46(8-6-28-64-58(62)84)54(80)66-40-15-11-38(12-16-40)34-92-60(86)94-44-23-19-42(20-24-44)74(89)90/h9-26,35-36,45-46,51-52H,5-8,27-34H2,1-4H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,75)(H,70,76)(H3,61,63,83)(H3,62,64,84)/t45-,46-,51-,52-/m0/s1
• InChIKey: YTINGDPRLUJOKQ-PSNKNNOOSA-N
• XLogP: 2.89
• TPSA: 482.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.31
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 75412330) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is YTINGDPRLUJOKQ-PSNKNNOOSA-N. The full InChI is InChI=1S/C60H72N14O20/c1-35(2)51(55(81)67-45(7-5-27-63-57(61)83)53(79)65-39-13-9-37(10-14-39)33-91-59(85)93-43-21-17-41(18-22-43)73(87)88)69-47(75)31-71(29-30-72-49(77)25-26-50(72)78)32-48(76)70-52(36(3)4)56(82)68-46(8-6-28-64-58(62)84)54(80)66-40-15-11-38(12-16-40)34-92-60(86)94-44-23-19-42(20-24-44)74(89)90/h9-26,35-36,45-46,51-52H,5-8,27-34H2,1-4H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,75)(H,70,76)(H3,61,63,83)(H3,62,64,84)/t45-,46-,51-,52-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1309.31 g/mol, XLogP of 2.89, 35 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 75412330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).