(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid

(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid (PubChem CID 163482419) has the molecular formula C91H115N7O17 and a molecular weight of 1578.95 g/mol. Its IUPAC name is (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid
PubChem CID	163482419
Molecular Formula	C91H115N7O17
Molecular Weight	1578.95 g/mol
Exact Mass	1577.83
IUPAC Name	(3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid
SMILES	Cc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)CC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(CC(=O)[C@H](CC(=O)O)NC(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N7Cc8ccccc8C#Cc8ccccc87)C(C)C)cc6)ccc5CC[C@@H]34)[C@@H]1CC2
InChI	InChI=1S/C91H115N7O17/c1-59(2)84(97-81(104)36-43-111-45-47-113-49-50-114-48-46-112-44-42-93-80(103)34-35-82(105)98-57-68-17-9-8-15-63(68)26-27-66-16-10-11-19-73(66)98)75(100)54-67(18-12-41-94-86(92)109)85(108)95-69-30-22-61(23-31-69)58-115-87(110)96-72(55-83(106)107)74(99)53-62-21-25-65-29-33-77-89(5,71(65)52-62)38-14-40-91(77,7)79(102)56-78(101)90(6)39-13-37-88(4)70-51-60(3)20-24-64(70)28-32-76(88)90/h8-11,15-17,19-25,30-31,51-52,59,67,72,76-77,84H,12-14,18,28-29,32-50,53-58H2,1-7H3,(H,93,103)(H,95,108)(H,96,110)(H,97,104)(H,106,107)(H3,92,94,109)/t67-,72+,76-,77-,84+,88-,89-,90+,91+/m1/s1
InChIKey	VIQBHIWPHNBDHG-ICRMTTAESA-N
XLogP	11.53
TPSA	343.56 Å²
H-Bond Donors	7
H-Bond Acceptors	16
Rotatable Bonds	41
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1578.95
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	7
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?

The IUPAC name of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid (CID 163482419) is (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid is Cc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)CC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(CC(=O)[C@H](CC(=O)O)NC(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N7Cc8ccccc8C#Cc8ccccc87)C(C)C)cc6)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?

The InChIKey is VIQBHIWPHNBDHG-ICRMTTAESA-N. The full InChI is InChI=1S/C91H115N7O17/c1-59(2)84(97-81(104)36-43-111-45-47-113-49-50-114-48-46-112-44-42-93-80(103)34-35-82(105)98-57-68-17-9-8-15-63(68)26-27-66-16-10-11-19-73(66)98)75(100)54-67(18-12-41-94-86(92)109)85(108)95-69-30-22-61(23-31-69)58-115-87(110)96-72(55-83(106)107)74(99)53-62-21-25-65-29-33-77-89(5,71(65)52-62)38-14-40-91(77,7)79(102)56-78(101)90(6)39-13-37-88(4)70-51-60(3)20-24-64(70)28-32-76(88)90/h8-11,15-17,19-25,30-31,51-52,59,67,72,76-77,84H,12-14,18,28-29,32-50,53-58H2,1-7H3,(H,93,103)(H,95,108)(H,96,110)(H,97,104)(H,106,107)(H3,92,94,109)/t67-,72+,76-,77-,84+,88-,89-,90+,91+/m1/s1.

What are the key properties of (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid?

Where does this data come from?

All data for (3S)-3-[[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxopentanoic acid is sourced from PubChem (CID 163482419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).