[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C86H112N10O16 — CID 175611844

About [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 175611844) has the molecular formula C86H112N10O16 and a molecular weight of 1541.90 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 175611844
• Molecular Formula: C86H112N10O16
• Molecular Weight: 1541.90 g/mol
• Exact Mass: 1540.83
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](CO)C(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)CCC1
• InChI: InChI=1S/C86H112N10O16/c1-7-57-17-9-10-19-61(57)53-96(69-21-12-11-18-58(69)8-2)73(100)35-34-72(99)88-43-45-109-47-49-111-50-48-110-46-44-89-78(105)86(40-16-41-86)79(106)93-67(20-13-42-90-80(87)107)74(101)91-62-28-22-56(23-29-62)55-112-81(108)94-68(54-97)75(102)92-63-30-24-59-26-32-70-82(3,65(59)51-63)36-14-38-84(70,5)76(103)95-77(104)85(6)39-15-37-83(4)66-52-64(98)31-25-60(66)27-33-71(83)85/h8-12,17-19,21-25,28-31,51-52,67-68,70-71,97-98H,2,7,13-16,20,26-27,32-50,53-55H2,1,3-6H3,(H,88,99)(H,89,105)(H,91,101)(H,92,102)(H,93,106)(H,94,108)(H3,87,90,107)(H,95,103,104)/t67-,68-,70+,71+,82+,83+,84-,85-/m0/s1
• InChIKey: MMMHHHQLCNXJBK-RLOXCPDNSA-N
• XLogP: 9.52
• TPSA: 373.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.90
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 175611844) is [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](CO)C(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)CCC1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is MMMHHHQLCNXJBK-RLOXCPDNSA-N. The full InChI is InChI=1S/C86H112N10O16/c1-7-57-17-9-10-19-61(57)53-96(69-21-12-11-18-58(69)8-2)73(100)35-34-72(99)88-43-45-109-47-49-111-50-48-110-46-44-89-78(105)86(40-16-41-86)79(106)93-67(20-13-42-90-80(87)107)74(101)91-62-28-22-56(23-29-62)55-112-81(108)94-68(54-97)75(102)92-63-30-24-59-26-32-70-82(3,65(59)51-63)36-14-38-84(70,5)76(103)95-77(104)85(6)39-15-37-83(4)66-52-64(98)31-25-60(66)27-33-71(83)85/h8-12,17-19,21-25,28-31,51-52,67-68,70-71,97-98H,2,7,13-16,20,26-27,32-50,53-55H2,1,3-6H3,(H,88,99)(H,89,105)(H,91,101)(H,92,102)(H,93,106)(H,94,108)(H3,87,90,107)(H,95,103,104)/t67-,68-,70+,71+,82+,83+,84-,85-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 1541.90 g/mol, XLogP of 9.52, 37 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175611844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).