(3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C70H96N12O13 — CID 122660046

IUPAC(3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCN[C@@H](C)C(=O)NC1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H]1NC(=O)[C@H](C)NC)c1ccccc1
InChIInChI=1S/C70H96N12O13/c1-46(71-3)64(85)79-62-52(42-73-41-48-17-9-5-10-18-48)25-27-54-30-32-57(82(54)69(62)90)67(88)78-61(51-23-15-8-16-24-51)68(89)75-34-36-93-38-40-94-39-37-92-35-33-74-58(83)44-95-45-59(84)76-43-53-26-28-55-29-31-56(81(55)70(91)63(53)80-65(86)47(2)72-4)66(87)77-60(49-19-11-6-12-20-49)50-21-13-7-14-22-50/h5-24,46-47,52-57,60-63,71-73H,25-45H2,1-4H3,(H,74,83)(H,75,89)(H,76,84)(H,77,87)(H,78,88)(H,79,85)(H,80,86)/t46-,47-,52+,53+,54-,55-,56-,57-,61-,62?,63+/m0/s1
InChIKeyGRDZXOLQPHLPAT-LDLPBBNCSA-N
MW1313.61 g/mol
LogP1.68
Rot. Bonds36

About (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 122660046) has the molecular formula C70H96N12O13 and a molecular weight of 1313.61 g/mol. Its IUPAC name is (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID122660046
Molecular FormulaC70H96N12O13
Molecular Weight1313.61 g/mol
Exact Mass1312.72
IUPAC Name(3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCN[C@@H](C)C(=O)NC1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H]1NC(=O)[C@H](C)NC)c1ccccc1
InChIInChI=1S/C70H96N12O13/c1-46(71-3)64(85)79-62-52(42-73-41-48-17-9-5-10-18-48)25-27-54-30-32-57(82(54)69(62)90)67(88)78-61(51-23-15-8-16-24-51)68(89)75-34-36-93-38-40-94-39-37-92-35-33-74-58(83)44-95-45-59(84)76-43-53-26-28-55-29-31-56(81(55)70(91)63(53)80-65(86)47(2)72-4)66(87)77-60(49-19-11-6-12-20-49)50-21-13-7-14-22-50/h5-24,46-47,52-57,60-63,71-73H,25-45H2,1-4H3,(H,74,83)(H,75,89)(H,76,84)(H,77,87)(H,78,88)(H,79,85)(H,80,86)/t46-,47-,52+,53+,54-,55-,56-,57-,61-,62?,63+/m0/s1
InChIKeyGRDZXOLQPHLPAT-LDLPBBNCSA-N
XLogP1.68
TPSA317.33 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.61
LogP ≤ 51.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 122660046) is (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CN[C@@H](C)C(=O)NC1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H]1NC(=O)[C@H](C)NC)c1ccccc1.
What is the InChIKey of (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is GRDZXOLQPHLPAT-LDLPBBNCSA-N. The full InChI is InChI=1S/C70H96N12O13/c1-46(71-3)64(85)79-62-52(42-73-41-48-17-9-5-10-18-48)25-27-54-30-32-57(82(54)69(62)90)67(88)78-61(51-23-15-8-16-24-51)68(89)75-34-36-93-38-40-94-39-37-92-35-33-74-58(83)44-95-45-59(84)76-43-53-26-28-55-29-31-56(81(55)70(91)63(53)80-65(86)47(2)72-4)66(87)77-60(49-19-11-6-12-20-49)50-21-13-7-14-22-50/h5-24,46-47,52-57,60-63,71-73H,25-45H2,1-4H3,(H,74,83)(H,75,89)(H,76,84)(H,77,87)(H,78,88)(H,79,85)(H,80,86)/t46-,47-,52+,53+,54-,55-,56-,57-,61-,62?,63+/m0/s1.
What are the key properties of (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1313.61 g/mol, XLogP of 1.68, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,9aS)-N-[(1S)-2-[2-[2-[2-[2-[[2-[2-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 122660046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).