(3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide

C65H105N23O15 — CID 44578000

IUPAC(3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C65H105N23O15/c1-37(55(95)84-45(24-15-29-75-64(70)71)58(98)83-42(54(69)94)21-9-12-26-66)80-57(97)43-23-11-14-28-74-49(90)33-48(61(101)87-46(25-16-30-76-65(72)73)60(100)86-44(59(99)85-43)22-10-13-27-67)82-52(93)36-79-63(103)53(38(2)89)88-62(102)47(32-40-19-7-4-8-20-40)81-51(92)35-77-50(91)34-78-56(96)41(68)31-39-17-5-3-6-18-39/h3-8,17-20,37-38,41-48,53,89H,9-16,21-36,66-68H2,1-2H3,(H2,69,94)(H,74,90)(H,77,91)(H,78,96)(H,79,103)(H,80,97)(H,81,92)(H,82,93)(H,83,98)(H,84,95)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H4,70,71,75)(H4,72,73,76)/t37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,53-/m0/s1
InChIKeyMUJYKGBDMXOPCE-CFUMCULZSA-N
MW1448.70 g/mol
LogP-8.55
Rot. Bonds40

About (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide

(3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide (PubChem CID 44578000) has the molecular formula C65H105N23O15 and a molecular weight of 1448.70 g/mol. Its IUPAC name is (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide
PubChem CID44578000
Molecular FormulaC65H105N23O15
Molecular Weight1448.70 g/mol
Exact Mass1447.82
IUPAC Name(3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C65H105N23O15/c1-37(55(95)84-45(24-15-29-75-64(70)71)58(98)83-42(54(69)94)21-9-12-26-66)80-57(97)43-23-11-14-28-74-49(90)33-48(61(101)87-46(25-16-30-76-65(72)73)60(100)86-44(59(99)85-43)22-10-13-27-67)82-52(93)36-79-63(103)53(38(2)89)88-62(102)47(32-40-19-7-4-8-20-40)81-51(92)35-77-50(91)34-78-56(96)41(68)31-39-17-5-3-6-18-39/h3-8,17-20,37-38,41-48,53,89H,9-16,21-36,66-68H2,1-2H3,(H2,69,94)(H,74,90)(H,77,91)(H,78,96)(H,79,103)(H,80,97)(H,81,92)(H,82,93)(H,83,98)(H,84,95)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H4,70,71,75)(H4,72,73,76)/t37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,53-/m0/s1
InChIKeyMUJYKGBDMXOPCE-CFUMCULZSA-N
XLogP-8.55
TPSA648.48 Ų
H-Bond Donors22
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.70
LogP ≤ 5-8.55
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1020

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 (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide?
The IUPAC name of (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide (CID 44578000) is (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide.
What is the SMILES notation for (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide?
The canonical SMILES for (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide is C[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide?
The InChIKey is MUJYKGBDMXOPCE-CFUMCULZSA-N. The full InChI is InChI=1S/C65H105N23O15/c1-37(55(95)84-45(24-15-29-75-64(70)71)58(98)83-42(54(69)94)21-9-12-26-66)80-57(97)43-23-11-14-28-74-49(90)33-48(61(101)87-46(25-16-30-76-65(72)73)60(100)86-44(59(99)85-43)22-10-13-27-67)82-52(93)36-79-63(103)53(38(2)89)88-62(102)47(32-40-19-7-4-8-20-40)81-51(92)35-77-50(91)34-78-56(96)41(68)31-39-17-5-3-6-18-39/h3-8,17-20,37-38,41-48,53,89H,9-16,21-36,66-68H2,1-2H3,(H2,69,94)(H,74,90)(H,77,91)(H,78,96)(H,79,103)(H,80,97)(H,81,92)(H,82,93)(H,83,98)(H,84,95)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H4,70,71,75)(H4,72,73,76)/t37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,53-/m0/s1.
What are the key properties of (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide?
(3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide has a molecular weight of 1448.70 g/mol, XLogP of -8.55, 40 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide is sourced from PubChem (CID 44578000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).