(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

C50H65N9O12 — CID 146487931

IUPAC(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)N4CCC(C(=O)NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)O)CC4CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O)=CC[C@H]4[C@@H]5CC5(C2)C[C@]314
InChIInChI=1S/C50H65N9O12/c1-28(60)55-25-39(61)57-35(12-8-19-54-46(51)52)44(63)56-24-32-21-30(43(62)53-18-7-6-11-36(45(64)65)58-47(66)69-26-29-9-4-3-5-10-29)17-20-59(32)48(67)70-38-16-14-33-34-23-49(34)22-31-13-15-37(68-2)41-40(31)50(33,27-49)42(38)71-41/h3-5,9-10,13,15-16,30,32-36,42H,6-8,11-12,14,17-27H2,1-2H3,(H,53,62)(H,55,60)(H,56,63)(H,57,61)(H,58,66)(H,64,65)(H4,51,52,54)/t30?,32?,33-,34-,35-,36-,42-,49?,50-/m0/s1
InChIKeyPELODJBJANXEAW-KPIDARLFSA-N
MW984.12 g/mol
LogP2.24
Rot. Bonds22

About (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 146487931) has the molecular formula C50H65N9O12 and a molecular weight of 984.12 g/mol. Its IUPAC name is (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID146487931
Molecular FormulaC50H65N9O12
Molecular Weight984.12 g/mol
Exact Mass983.48
IUPAC Name(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)N4CCC(C(=O)NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)O)CC4CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O)=CC[C@H]4[C@@H]5CC5(C2)C[C@]314
InChIInChI=1S/C50H65N9O12/c1-28(60)55-25-39(61)57-35(12-8-19-54-46(51)52)44(63)56-24-32-21-30(43(62)53-18-7-6-11-36(45(64)65)58-47(66)69-26-29-9-4-3-5-10-29)17-20-59(32)48(67)70-38-16-14-33-34-23-49(34)22-31-13-15-37(68-2)41-40(31)50(33,27-49)42(38)71-41/h3-5,9-10,13,15-16,30,32-36,42H,6-8,11-12,14,17-27H2,1-2H3,(H,53,62)(H,55,60)(H,56,63)(H,57,61)(H,58,66)(H,64,65)(H4,51,52,54)/t30?,32?,33-,34-,35-,36-,42-,49?,50-/m0/s1
InChIKeyPELODJBJANXEAW-KPIDARLFSA-N
XLogP2.24
TPSA304.43 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.12
LogP ≤ 52.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate
CID 146487914
1-O-[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1,4-dicarboxylate
CID 89215201
[(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 163558823
(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-(2-acetamidopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 77487641
3-[[2-[[1-[[1-[(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxycarbonyl]piperidin-2-yl]methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropanoic acid
CID 77487633
[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperidine-1-carboxylate;[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1-carboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperazine-1,4-dicarboxylate;1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-methyl 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-1,4-dicarboxylate;1-[[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]piperidine-4-carboxylic acid
CID 161489140
3-[[1-[2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
CID 71715780
3-[[(2S)-5-(diaminomethylideneamino)-1-[[1-[[(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-8,12,14,16-tetraen-9-yl]oxycarbonyl]piperidin-2-yl]methylamino]-1-oxopentan-2-yl]amino]-3-oxopropanoic acid
CID 163888863
[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]methyl]-4-(dimethylcarbamoyl)piperidine-1-carboxylate
CID 158925107
[4-[[(1S,5S,7R,11R)-14-methoxy-5-methyl-10-oxo-12-oxa-5-azoniahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-5-yl]methyl]phenyl] N-[2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 89248520
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 52993281

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 146487931) is (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)N4CCC(C(=O)NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)O)CC4CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O)=CC[C@H]4[C@@H]5CC5(C2)C[C@]314.
What is the InChIKey of (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is PELODJBJANXEAW-KPIDARLFSA-N. The full InChI is InChI=1S/C50H65N9O12/c1-28(60)55-25-39(61)57-35(12-8-19-54-46(51)52)44(63)56-24-32-21-30(43(62)53-18-7-6-11-36(45(64)65)58-47(66)69-26-29-9-4-3-5-10-29)17-20-59(32)48(67)70-38-16-14-33-34-23-49(34)22-31-13-15-37(68-2)41-40(31)50(33,27-49)42(38)71-41/h3-5,9-10,13,15-16,30,32-36,42H,6-8,11-12,14,17-27H2,1-2H3,(H,53,62)(H,55,60)(H,56,63)(H,57,61)(H,58,66)(H,64,65)(H4,51,52,54)/t30?,32?,33-,34-,35-,36-,42-,49?,50-/m0/s1.
What are the key properties of (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 984.12 g/mol, XLogP of 2.24, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-1-[[(3S,4S,8R,16S)-11-methoxy-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-6,10,12,14-tetraen-7-yl]oxycarbonyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 146487931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).