N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide

C27H43F3N8O7 — CID 73057207

IUPACN-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)C2CC2)NC(=O)COCC(=O)NCCCC[C@@H](C(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C27H43F3N8O7/c28-27(29,30)22(41)17-6-1-3-11-33-20(39)14-45-15-21(40)36-18(7-2-4-12-34-23(42)16-9-10-16)24(43)38-19(25(44)37-17)8-5-13-35-26(31)32/h16-19H,1-15H2,(H,33,39)(H,34,42)(H,36,40)(H,37,44)(H,38,43)(H4,31,32,35)/t17-,18-,19-/m0/s1
InChIKeyHWDDIDSLGNGZFX-FHWLQOOXSA-N
MW648.68 g/mol
LogP-1.36
Rot. Bonds11

About N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide

N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide (PubChem CID 73057207) has the molecular formula C27H43F3N8O7 and a molecular weight of 648.68 g/mol. Its IUPAC name is N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide
PubChem CID73057207
Molecular FormulaC27H43F3N8O7
Molecular Weight648.68 g/mol
Exact Mass648.32
IUPAC NameN-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)C2CC2)NC(=O)COCC(=O)NCCCC[C@@H](C(=O)C(F)(F)F)NC1=O
InChIInChI=1S/C27H43F3N8O7/c28-27(29,30)22(41)17-6-1-3-11-33-20(39)14-45-15-21(40)36-18(7-2-4-12-34-23(42)16-9-10-16)24(43)38-19(25(44)37-17)8-5-13-35-26(31)32/h16-19H,1-15H2,(H,33,39)(H,34,42)(H,36,40)(H,37,44)(H,38,43)(H4,31,32,35)/t17-,18-,19-/m0/s1
InChIKeyHWDDIDSLGNGZFX-FHWLQOOXSA-N
XLogP-1.36
TPSA236.20 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 5-1.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
CID 11613568
(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10791012
(2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
CID 177398020
N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide
CID 53310149
2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
CID 59710635
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 72736741
(2S,5S,8S,11S,14S,17S)-2-[4-[[4-carboxy-4-(15-carboxypentadecanoylamino)butanoyl]amino]butyl]-5,8,11,14-tetrakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxylic acid
CID 139493770
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide
CID 146116284

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide (CID 73057207) is N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)C2CC2)NC(=O)COCC(=O)NCCCC[C@@H](C(=O)C(F)(F)F)NC1=O.
What is the InChIKey of N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide?
The InChIKey is HWDDIDSLGNGZFX-FHWLQOOXSA-N. The full InChI is InChI=1S/C27H43F3N8O7/c28-27(29,30)22(41)17-6-1-3-11-33-20(39)14-45-15-21(40)36-18(7-2-4-12-34-23(42)16-9-10-16)24(43)38-19(25(44)37-17)8-5-13-35-26(31)32/h16-19H,1-15H2,(H,33,39)(H,34,42)(H,36,40)(H,37,44)(H,38,43)(H4,31,32,35)/t17-,18-,19-/m0/s1.
What are the key properties of N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide?
N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide has a molecular weight of 648.68 g/mol, XLogP of -1.36, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,17-tetraoxo-11-(2,2,2-trifluoroacetyl)-1-oxa-4,7,10,16-tetrazacyclooctadec-5-yl]butyl]cyclopropanecarboxamide is sourced from PubChem (CID 73057207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).