[4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate

[4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate (PubChem CID 159667414) has the molecular formula C76H106N10O13 and a molecular weight of 1367.74 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate
PubChem CID	159667414
Molecular Formula	C76H106N10O13
Molecular Weight	1367.74 g/mol
Exact Mass	1366.79
IUPAC Name	[4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate
SMILES	CC(C)[C@H](NC(=O)[C@H](N)CCCCCC(=O)COC1CCCCCc2c1nnn2C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)cc1
InChI	InChI=1S/C76H106N10O13/c1-46(2)65(82-68(93)57(77)19-11-8-10-18-54(89)45-98-62-21-13-9-12-20-59-66(62)84-85-86(59)7)61(91)41-51(17-14-38-79-71(78)96)67(92)80-52-29-23-47(24-30-52)44-99-72(97)81-58(43-87)60(90)40-48-22-25-49-27-32-63-73(3,55(49)39-48)34-15-36-75(63,5)69(94)83-70(95)76(6)37-16-35-74(4)56-42-53(88)31-26-50(56)28-33-64(74)76/h22-26,29-31,39,42,46,51,57-58,62-65,87-88H,8-21,27-28,32-38,40-41,43-45,77H2,1-7H3,(H,80,92)(H,81,97)(H,82,93)(H3,78,79,96)(H,83,94,95)/t51-,57-,58+,62?,63-,64-,65+,73-,74-,75+,76+/m1/s1
InChIKey	MTOXEZMUUQRGMH-VOCQIMJGSA-N
XLogP	9.11
TPSA	355.45 Å²
H-Bond Donors	9
H-Bond Acceptors	17
Rotatable Bonds	30
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1367.74
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

The IUPAC name of [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate (CID 159667414) is [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](N)CCCCCC(=O)COC1CCCCCc2c1nnn2C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CO)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

The InChIKey is MTOXEZMUUQRGMH-VOCQIMJGSA-N. The full InChI is InChI=1S/C76H106N10O13/c1-46(2)65(82-68(93)57(77)19-11-8-10-18-54(89)45-98-62-21-13-9-12-20-59-66(62)84-85-86(59)7)61(91)41-51(17-14-38-79-71(78)96)67(92)80-52-29-23-47(24-30-52)44-99-72(97)81-58(43-87)60(90)40-48-22-25-49-27-32-63-73(3,55(49)39-48)34-15-36-75(63,5)69(94)83-70(95)76(6)37-16-35-74(4)56-42-53(88)31-26-50(56)28-33-64(74)76/h22-26,29-31,39,42,46,51,57-58,62-65,87-88H,8-21,27-28,32-38,40-41,43-45,77H2,1-7H3,(H,80,92)(H,81,97)(H,82,93)(H3,78,79,96)(H,83,94,95)/t51-,57-,58+,62?,63-,64-,65+,73-,74-,75+,76+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

Where does this data come from?

All data for [4-[[(2R,5S)-5-[[(2R)-2-amino-9-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-8-oxononanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159667414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).