tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate

C134H190N18O25S — CID 161327056

About tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate

tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate (PubChem CID 161327056) has the molecular formula C134H190N18O25S and a molecular weight of 2485.16 g/mol. Its IUPAC name is tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate
• PubChem CID: 161327056
• Molecular Formula: C134H190N18O25S
• Molecular Weight: 2485.16 g/mol
• Exact Mass: 2483.39
• IUPAC Name: tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate
• SMILES: [H]/N=C(\C)NCCC[C@H](NC(=O)[C@H](CCC(=O)NC(=O)OC(C)(C)C)CC(=O)[C@H](COC(C)(C)C)NC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)[C@@H](C)CCCCN=[N+]=[N-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCC)C(=O)N(CCc1ccccc1)Cc1ccc(OCc2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C134H190N18O25S/c1-19-22-51-107(127(169)150(76-70-92-43-27-23-28-44-92)84-95-60-64-103(81-116(95)173-18)174-85-93-58-56-89(6)57-59-93)147-125(167)110-54-40-74-151(110)120(162)69-65-112(155)106(52-36-37-71-138-129(171)176-132(12,13)14)145-124(166)97(87-178-134(98-45-29-24-30-46-98,99-47-31-25-32-48-99)100-49-33-26-34-50-100)80-114(157)104(20-2)143-123(165)96(77-88(4)5)79-113(156)105(21-3)144-126(168)111-55-41-75-152(111)128(170)108(53-39-72-137-91(8)135)146-122(164)94(61-66-119(161)148-130(172)177-133(15,16)17)78-115(158)109(86-175-131(9,10)11)142-118(160)68-63-101(153)82-139-117(159)67-62-102(154)83-140-121(163)90(7)42-35-38-73-141-149-136/h23-34,43-50,56-60,64,81,88,90,94,96-97,104-111H,19-22,35-42,51-55,61-63,65-80,82-87H2,1-18H3,(H2,135,137)(H,138,171)(H,139,159)(H,140,163)(H,142,160)(H,143,165)(H,144,168)(H,145,166)(H,146,164)(H,147,167)(H,148,161,172)/t90-,94+,96+,97-,104-,105-,106?,107+,108-,109-,110-,111-/m0/s1
• InChIKey: VKXHVHPMRFYZHH-QWMMFFBTSA-N
• XLogP: 16.66
• TPSA: 602.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 78
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2485.16
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate?

The IUPAC name of tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate (CID 161327056) is tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate.

What is the SMILES notation for tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate?

The canonical SMILES for tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate is [H]/N=C(\C)NCCC[C@H](NC(=O)[C@H](CCC(=O)NC(=O)OC(C)(C)C)CC(=O)[C@H](COC(C)(C)C)NC(=O)CCC(=O)CNC(=O)CCC(=O)CNC(=O)[C@@H](C)CCCCN=[N+]=[N-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCC)C(=O)N(CCc1ccccc1)Cc1ccc(OCc2ccc(C)cc2)cc1OC.

What is the InChIKey of tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate?

The InChIKey is VKXHVHPMRFYZHH-QWMMFFBTSA-N. The full InChI is InChI=1S/C134H190N18O25S/c1-19-22-51-107(127(169)150(76-70-92-43-27-23-28-44-92)84-95-60-64-103(81-116(95)173-18)174-85-93-58-56-89(6)57-59-93)147-125(167)110-54-40-74-151(110)120(162)69-65-112(155)106(52-36-37-71-138-129(171)176-132(12,13)14)145-124(166)97(87-178-134(98-45-29-24-30-46-98,99-47-31-25-32-48-99)100-49-33-26-34-50-100)80-114(157)104(20-2)143-123(165)96(77-88(4)5)79-113(156)105(21-3)144-126(168)111-55-41-75-152(111)128(170)108(53-39-72-137-91(8)135)146-122(164)94(61-66-119(161)148-130(172)177-133(15,16)17)78-115(158)109(86-175-131(9,10)11)142-118(160)68-63-101(153)82-139-117(159)67-62-102(154)83-140-121(163)90(7)42-35-38-73-141-149-136/h23-34,43-50,56-60,64,81,88,90,94,96-97,104-111H,19-22,35-42,51-55,61-63,65-80,82-87H2,1-18H3,(H2,135,137)(H,138,171)(H,139,159)(H,140,163)(H,142,160)(H,143,165)(H,144,168)(H,145,166)(H,146,164)(H,147,167)(H,148,161,172)/t90-,94+,96+,97-,104-,105-,106?,107+,108-,109-,110-,111-/m0/s1.

What are the key properties of tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate?

tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate has a molecular weight of 2485.16 g/mol, XLogP of 16.66, 78 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R,7S)-7-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-[[(2S)-5-(ethanimidoylamino)-1-[(2S)-2-[[(3S,6R)-6-[[(3S,6R)-7-[[1-[(2S)-2-[[(2R)-1-[[2-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl-(2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]amino]-4,7-dioxo-6-(tritylsulfanylmethyl)heptan-3-yl]carbamoyl]-8-methyl-4-oxononan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl]-8-[(2-methylpropan-2-yl)oxy]-6-oxooctanoyl]carbamate is sourced from PubChem (CID 161327056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).